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ZINC02983133,,, :Molecular Weight462.6701 [g/mol]Molecular FormulaC2

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摘 要:ZINC02983133,,, :Molecular Weight462.6701 [g/mol]Molecular FormulaC20H10Cl3N3O4XLogP5.9H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count3Tautomer Count2Exact Mass460.973689MonoIsotopic Mass460.973689Topological Polar Surface Area98.3Heavy Atom Coun
[Synonyms]
ZINC02983133


Properties Computed from Structure:Molecular Weight462.6701 [g/mol]Molecular FormulaC20H10Cl3N3O4XLogP5.9H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count3Tautomer Count2Exact Mass460.973689MonoIsotopic Mass460.973689Topological Polar Surface Area98.3Heavy Atom Count30Formal Charge0Complexity651Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-chloro-N-[4-chloro-3-(5-chloro-1,
3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
Canonical SMILES: C1=CC(=C(C=C1NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl)C3=NC4=C(O3)C=CC(=C4)
Cl)Cl
InChI: InChI=1/C20H10Cl3N3O4/c21-10-1-6-18-17(7-10)25-20(30-18)14-8-11(2-5-15
(14)22)24-19(27)13-4-3-12(26(28)29)9-16(13)23/h1-9H,(H,24,27)/f/h24H


Compound Info:CID: 2282435  Create Date: 2005-07-15

Similar Compounds: 519 Links


Substance Info:Substances: 6 Links

Category: [for same structure substances]Biological Properties: 2 Links
   DiscoveryGate ( 1 )
SID: 8992396 - External ID: 2282435
   MTDP ( 1 )
SID: 8130392 - External ID: 6428003

Substance Vendors: 3 Links
   ChemBridge ( 1 )
SID: 3468065 - External ID: 6428003
   ChemSpider ( 1 )
SID: 29782364 - External ID: 1706184
   ZINC ( 1 )
SID: 2694309 - External ID: ZINC02983133

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID: 6913743 - External ID: 4369190
   ZINC ( 1 )
SID: 2694309 - External ID: ZINC02983133

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2282435Molecular Weight462.6701 [g/mol]Molecular FormulaC20H10Cl3N3O4XLogP5.9H-Bond Donor1H-Bond Acceptor5  Links
Chemical Structure Search
BioActivity Summary:
This Compound
with Similar Compounds


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[Structure]
ZINC02983133,,,   :Molecular Weight462.6701 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight462.6701 [g/mol]
Molecular FormulaC20H10Cl3N3O4
XLogP5.9
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count2
Exact Mass460.973689
MonoIsotopic Mass460.973689
Topological Polar Surface Area98.3
Heavy Atom Count30
Formal Charge0
Complexity651
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-chloro-N-[4-chloro-3-(5-chloro-1,
3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
Canonical SMILES: C1=CC(=C(C=C1NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl)C3=NC4=C(O3)C=CC(=C4)
Cl)Cl
InChI: InChI=1/C20H10Cl3N3O4/c21-10-1-6-18-17(7-10)25-20(30-18)14-8-11(2-5-15
(14)22)24-19(27)13-4-3-12(26(28)29)9-16(13)23/h1-9H,(H,24,27)/f/h24H

 
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