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4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzoic acid,Canonical SM

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摘 要: 4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzoic acid,Canonical SMILES: C1CC(=CNC2=CC=C(C=C2)C(=O)O)C(=O)C1,Isomeric SMILES: C1C/C(=C\NC2=CC=C(C=C2)C(=O)O)/C(=O)C1,InChI: InChI=1/C13H13NO3/c15-12-3-1-2-10(12)8-14-11-6-4-9(5-7-11)13(16)17/h4-8,,14
[Synonyms]

[Structure]
 4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzoic acid,Canonical SM

[ Properties Computed from Structure]
Molecular Weight231.24722 [g/mol]
Molecular FormulaC13H13NO3
XLogP1.3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count7
Exact Mass231.089543
MonoIsotopic Mass231.089543
Topological Polar Surface Area66.4
Heavy Atom Count17
Formal Charge0
Complexity341
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: 4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzoic acid
Canonical SMILES: C1CC(=CNC2=CC=C(C=C2)C(=O)O)C(=O)C1
Isomeric SMILES: C1C/C(=C\NC2=CC=C(C=C2)C(=O)O)/C(=O)C1
InChI: InChI=1/C13H13NO3/c15-12-3-1-2-10(12)8-14-11-6-4-9(5-7-11)13(16)17/h4-8,
14H,1-3H2,(H,16,17)/b10-8+/f/h16H

 
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