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2-[(4S,4aR)-3,5-dioxo-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,,4-b]

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摘 要: 2-[(4S,4aR)-3,5-dioxo-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,,4-b]quinolin-4-yl]benzoic acid,Canonical SMILES: C1CC(=O)C2C(C3=C(NC2=C1)NN(C3=O)C4=CC=CC=C4)C5=CC=CC=C5C(=O)O,Isomeric SMILES: C1CC(=O)[C@@H]2[C@H](C3=C(NC2=C1)NN(C3=O)C4=CC=CC=C4)C5=
[Synonyms]

[Structure]
 2-[(4S,4aR)-3,5-dioxo-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,,4-b]

[ Properties Computed from Structure]
Molecular Weight401.41466 [g/mol]
Molecular FormulaC23H19N3O4
XLogP2
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count3
Tautomer Count34
Exact Mass401.137556
MonoIsotopic Mass401.137556
Topological Polar Surface Area98.7
Heavy Atom Count30
Formal Charge0
Complexity826
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(4S,4aR)-3,5-dioxo-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,
4-b]quinolin-4-yl]benzoic acid
Canonical SMILES: C1CC(=O)C2C(C3=C(NC2=C1)NN(C3=O)C4=CC=CC=C4)C5=CC=CC=C5C(=O)O
Isomeric SMILES: C1CC(=O)[C@@H]2[C@H](C3=C(NC2=C1)NN(C3=O)C4=CC=CC=C4)C5=CC=CC=C5C(=O)O
InChI: InChI=1/C23H19N3O4/c27-17-12-6-11-16-19(17)18(14-9-4-5-10-15(14)23(29)
30)20-21(24-16)25-26(22(20)28)13-7-2-1-3-8-13/h1-5,7-11,18-19,24-25H,6,
12H2,(H,29,30)/f/h29H

 
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