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ZINC02333237,,, :Molecular Weight391.78398 [g/mol]Molecular FormulaC

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摘 要:ZINC02333237,,, :Molecular Weight391.78398 [g/mol]Molecular FormulaC21H12ClN2O4-H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count4Tautomer Count2Exact Mass391.04856MonoIsotopic Mass391.04856Topological Polar Surface Area106Heavy Atom Count28Formal
[Synonyms]
ZINC02333237


Properties Computed from Structure:Molecular Weight391.78398 [g/mol]Molecular FormulaC21H12ClN2O4-H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count4Tautomer Count2Exact Mass391.04856MonoIsotopic Mass391.04856Topological Polar Surface Area106Heavy Atom Count28Formal Charge-1Complexity657Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-[5-[(Z)-3-[(4-chlorophenyl)amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]
benzoate
Canonical SMILES: C1=CC=C(C(=C1)C2=CC=C(O2)C=C(C#N)C(=O)NC3=CC=C(C=C3)Cl)C(=O)[O-]
Isomeric SMILES: C1=CC=C(C(=C1)C2=CC=C(O2)\C=C(\C#N)/C(=O)NC3=CC=C(C=C3)Cl)C(=O)[O-]
InChI: InChI=1/C21H13ClN2O4/c22-14-5-7-15(8-6-14)24-20(25)13(12-23)11-16-9-10-
19(28-16)17-3-1-2-4-18(17)21(26)27/h1-11H,(H,24,25)(H,26,
27)/p-1/b13-11-/fC21H12ClN2O4/h24H/q-1


Compound Info:CID: 1947567  Create Date: 2005-07-13Parent CID: 1947568
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 128 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 35864569 - External ID: 1489857
   ZINC ( 1 )
SID: 2351543 - External ID: ZINC02333237

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2351543 - External ID: ZINC02333237

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1947567Molecular Weight391.78398 [g/mol]Molecular FormulaC21H12ClN2O4-H-Bond Donor1H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
ZINC02333237,,,   :Molecular Weight391.78398 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight391.78398 [g/mol]
Molecular FormulaC21H12ClN2O4-
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count2
Exact Mass391.04856
MonoIsotopic Mass391.04856
Topological Polar Surface Area106
Heavy Atom Count28
Formal Charge-1
Complexity657
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[5-[(Z)-3-[(4-chlorophenyl)amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]
benzoate
Canonical SMILES: C1=CC=C(C(=C1)C2=CC=C(O2)C=C(C#N)C(=O)NC3=CC=C(C=C3)Cl)C(=O)[O-]
Isomeric SMILES: C1=CC=C(C(=C1)C2=CC=C(O2)\C=C(\C#N)/C(=O)NC3=CC=C(C=C3)Cl)C(=O)[O-]
InChI: InChI=1/C21H13ClN2O4/c22-14-5-7-15(8-6-14)24-20(25)13(12-23)11-16-9-10-
19(28-16)17-3-1-2-4-18(17)21(26)27/h1-11H,(H,24,25)(H,26,
27)/p-1/b13-11-/fC21H12ClN2O4/h24H/q-1

 
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