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ZINC00879418 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,,7-tetrah

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摘 要:ZINC00879418 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,,7-tetrahydro-3aH-indazol-2-yl]propan-1-one,Canonical SMILES: CCC(=O)N1C(C2CCCCC2=N1)(C(F)(F)F)O,Isomeric SMILES: CCC(=O)N1[C@]([C@@H]2CCCCC2=N1)(C(F)(F)F)O,InChI: InChI=1/C11H15F3N2O2/c1-2
[Synonyms]
ZINC00879418
[Structure]
ZINC00879418 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,,7-tetrah

[ Properties Computed from Structure]
Molecular Weight264.24421 [g/mol]
Molecular FormulaC11H15F3N2O2
XLogP2.6
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count1
Exact Mass264.108562
MonoIsotopic Mass264.108562
Topological Polar Surface Area52.9
Heavy Atom Count18
Formal Charge0
Complexity394
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: 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,
7-tetrahydro-3aH-indazol-2-yl]propan-1-one
Canonical SMILES: CCC(=O)N1C(C2CCCCC2=N1)(C(F)(F)F)O
Isomeric SMILES: CCC(=O)N1[C@]([C@@H]2CCCCC2=N1)(C(F)(F)F)O
InChI: InChI=1/C11H15F3N2O2/c1-2-9(17)16-10(18,11(12,
13)14)7-5-3-4-6-8(7)15-16/h7,18H,2-6H2,1H3/t7-,10+/m1/s1

 
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