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[(1S)-2-oxocyclopentyl] 1H-indazole-3-carboxylate,Canonical SMILES: C

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摘 要: [(1S)-2-oxocyclopentyl] 1H-indazole-3-carboxylate,Canonical SMILES: C1CC(C(=O)C1)OC(=O)C2=NNC3=CC=CC=C32,Isomeric SMILES: C1C[C@@H](C(=O)C1)OC(=O)C2=NNC3=CC=CC=C32,InChI: InChI=1/C13H12N2O3/c16-10-6-3-7-11(10)18-13(17)12-8-4-1-2-5-9(8)14-15-,12/h1-2
[Synonyms]

[Structure]
 [(1S)-2-oxocyclopentyl] 1H-indazole-3-carboxylate,Canonical SMILES: C

[ Properties Computed from Structure]
Molecular Weight244.24598 [g/mol]
Molecular FormulaC13H12N2O3
XLogP2.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count9
Exact Mass244.084792
MonoIsotopic Mass244.084792
Topological Polar Surface Area72.1
Heavy Atom Count18
Formal Charge0
Complexity358
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: [(1S)-2-oxocyclopentyl] 1H-indazole-3-carboxylate
Canonical SMILES: C1CC(C(=O)C1)OC(=O)C2=NNC3=CC=CC=C32
Isomeric SMILES: C1C[C@@H](C(=O)C1)OC(=O)C2=NNC3=CC=CC=C32
InChI: InChI=1/C13H12N2O3/c16-10-6-3-7-11(10)18-13(17)12-8-4-1-2-5-9(8)14-15-
12/h1-2,4-5,11H,3,6-7H2,(H,14,15)/t11-/m0/s1/f/h14H

 
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