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ZINC03538214 cyanomethyl (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole

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摘 要:ZINC03538214 cyanomethyl (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate,Canonical SMILES: CC1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)OCC#N,Isomeric SMILES: C[C@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)OCC#N,InChI: InChI=1/C16H16N2O2/c1-10-2-4-14-12(8-
[Synonyms]
ZINC03538214
[Structure]
ZINC03538214 cyanomethyl (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole

[ Properties Computed from Structure]
Molecular Weight268.31044 [g/mol]
Molecular FormulaC16H16N2O2
XLogP2.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count2
Exact Mass268.121178
MonoIsotopic Mass268.121178
Topological Polar Surface Area65.9
Heavy Atom Count20
Formal Charge0
Complexity427
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: cyanomethyl (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
Canonical SMILES: CC1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)OCC#N
Isomeric SMILES: C[C@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)OCC#N
InChI: InChI=1/C16H16N2O2/c1-10-2-4-14-12(8-10)13-9-11(3-5-15(13)18-14)16(19)
20-7-6-17/h3,5,9-10,18H,2,4,7-8H2,1H3/t10-/m0/s1

 
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