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2-[(3S)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic ac

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摘 要: 2-[(3S)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid,Canonical SMILES: C1C(C(=O)N(C1=O)C2=CC=CC=C2C#N)SC3=CC=CC=C3C(=O)O,Isomeric SMILES: C1[C@@H](C(=O)N(C1=O)C2=CC=CC=C2C#N)SC3=CC=CC=C3C(=O)O,InChI: InChI=1/C18H12N2O4S/c19-10-11-
[Synonyms]

[Structure]
 2-[(3S)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic ac

[ Properties Computed from Structure]
Molecular Weight352.36388 [g/mol]
Molecular FormulaC18H12N2O4S
XLogP2.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count4
Exact Mass352.051778
MonoIsotopic Mass352.051778
Topological Polar Surface Area98.5
Heavy Atom Count25
Formal Charge0
Complexity613
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(3S)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
Canonical SMILES: C1C(C(=O)N(C1=O)C2=CC=CC=C2C#N)SC3=CC=CC=C3C(=O)O
Isomeric SMILES: C1[C@@H](C(=O)N(C1=O)C2=CC=CC=C2C#N)SC3=CC=CC=C3C(=O)O
InChI: InChI=1/C18H12N2O4S/c19-10-11-5-1-3-7-13(11)20-16(21)9-15(17(20)22)25-
14-8-4-2-6-12(14)18(23)24/h1-8,15H,9H2,(H,23,24)/t15-/m0/s1/f/h23H

 
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