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STOCK2S-44367,,, :Molecular Weight483.31466 [g/mol]Molecular Formula

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摘 要:STOCK2S-44367,,, :Molecular Weight483.31466 [g/mol]Molecular FormulaC22H19BrN4O4XLogP5.6H-Bond Donor1H-Bond Acceptor8Rotatable Bond Count8Tautomer Count4Exact Mass482.058968MonoIsotopic Mass482.058968Topological Polar Surface Area109Heavy Atom Coun
[Synonyms]
STOCK2S-44367


Properties Computed from Structure:Molecular Weight483.31466 [g/mol]Molecular FormulaC22H19BrN4O4XLogP5.6H-Bond Donor1H-Bond Acceptor8Rotatable Bond Count8Tautomer Count4Exact Mass482.058968MonoIsotopic Mass482.058968Topological Polar Surface Area109Heavy Atom Count31Formal Charge0Complexity645Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: ethyl
2-amino-1-[2-(4-bromobenzoyl)oxyethyl]pyrrolo[5,
4-b]quinoxaline-3-carboxylate
Canonical SMILES: CCOC(=O)C1=C(N(C2=NC3=CC=CC=C3N=C12)CCOC(=O)C4=CC=C(C=C4)Br)N
InChI: InChI=1/C22H19BrN4O4/c1-2-30-22(29)17-18-20(26-16-6-4-3-5-15(16)25-18)27
(19(17)24)11-12-31-21(28)13-7-9-14(23)10-8-13/h3-10H,2,11-12,24H2,1H3


Compound Info:CID: 1920573  Create Date: 2005-07-13

Similar Compounds: 101 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9869933 - External ID: 1920573

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 48767394 - External ID: STOCK2S-44367
   ChemSpider ( 1 )
SID: 35850459 - External ID: 1475732

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 4579360 - External ID: 4637901

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1920573Molecular Weight483.31466 [g/mol]Molecular FormulaC22H19BrN4O4XLogP5.6H-Bond Donor1H-Bond Acceptor8  Links
Chemical Structure Search

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[Structure]
STOCK2S-44367,,,   :Molecular Weight483.31466 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight483.31466 [g/mol]
Molecular FormulaC22H19BrN4O4
XLogP5.6
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count8
Tautomer Count4
Exact Mass482.058968
MonoIsotopic Mass482.058968
Topological Polar Surface Area109
Heavy Atom Count31
Formal Charge0
Complexity645
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: ethyl
2-amino-1-[2-(4-bromobenzoyl)oxyethyl]pyrrolo[5,
4-b]quinoxaline-3-carboxylate
Canonical SMILES: CCOC(=O)C1=C(N(C2=NC3=CC=CC=C3N=C12)CCOC(=O)C4=CC=C(C=C4)Br)N
InChI: InChI=1/C22H19BrN4O4/c1-2-30-22(29)17-18-20(26-16-6-4-3-5-15(16)25-18)27
(19(17)24)11-12-31-21(28)13-7-9-14(23)10-8-13/h3-10H,2,11-12,24H2,1H3

 
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