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ZINC02856981,,, :Molecular Weight440.89784 [g/mol]Molecular FormulaC

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摘 要:ZINC02856981,,, :Molecular Weight440.89784 [g/mol]Molecular FormulaC19H21ClN2O6SXLogP3.3H-Bond Donor1H-Bond Acceptor7Rotatable Bond Count8Tautomer Count2Exact Mass440.080885MonoIsotopic Mass440.080885Topological Polar Surface Area102Heavy Atom Coun
[Synonyms]
ZINC02856981


Properties Computed from Structure:Molecular Weight440.89784 [g/mol]Molecular FormulaC19H21ClN2O6SXLogP3.3H-Bond Donor1H-Bond Acceptor7Rotatable Bond Count8Tautomer Count2Exact Mass440.080885MonoIsotopic Mass440.080885Topological Polar Surface Area102Heavy Atom Count29Formal Charge0Complexity683Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: methyl
3-[[2-[(3-chloro-4-methoxyphenyl)-methylsulfonylamino]acetyl]amino]-2-
methylbenzoate
Canonical SMILES: CC1=C(C=CC=C1NC(=O)CN(C2=CC(=C(C=C2)OC)Cl)S(=O)(=O)C)C(=O)OC
InChI: InChI=1/C19H21ClN2O6S/c1-12-14(19(24)28-3)6-5-7-16(12)21-18(23)11-22(29
(4,25)26)13-8-9-17(27-2)15(20)10-13/h5-10H,11H2,1-4H3,(H,21,23)/f/h21H


Compound Info:CID: 2210241  Create Date: 2005-07-15

Similar Compounds: 45 Links


Substance Info:Substances: 6 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 10162381 - External ID: 2210241

Substance Vendors: 3 Links
   ChemBridge ( 1 )
SID: 3633263 - External ID: 7817759
   ChemSpider ( 1 )
SID: 29587648 - External ID: 1651352
   ZINC ( 1 )
SID: 2617291 - External ID: ZINC02856981

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID: 4818078 - External ID: 4485460
   ZINC ( 1 )
SID: 2617291 - External ID: ZINC02856981

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2210241Molecular Weight440.89784 [g/mol]Molecular FormulaC19H21ClN2O6SXLogP3.3H-Bond Donor1H-Bond Acceptor7  Links
Chemical Structure Search

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[Structure]
ZINC02856981,,,   :Molecular Weight440.89784 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight440.89784 [g/mol]
Molecular FormulaC19H21ClN2O6S
XLogP3.3
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass440.080885
MonoIsotopic Mass440.080885
Topological Polar Surface Area102
Heavy Atom Count29
Formal Charge0
Complexity683
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: methyl
3-[[2-[(3-chloro-4-methoxyphenyl)-methylsulfonylamino]acetyl]amino]-2-
methylbenzoate
Canonical SMILES: CC1=C(C=CC=C1NC(=O)CN(C2=CC(=C(C=C2)OC)Cl)S(=O)(=O)C)C(=O)OC
InChI: InChI=1/C19H21ClN2O6S/c1-12-14(19(24)28-3)6-5-7-16(12)21-18(23)11-22(29
(4,25)26)13-8-9-17(27-2)15(20)10-13/h5-10H,11H2,1-4H3,(H,21,23)/f/h21H

 
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