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ZINC00207068 methyl,N-[3-[(3S)-5-hydroxy-1,,3-dimethyl-2-oxoindol-3-yl

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摘 要:ZINC00207068 methyl,N-[3-[(3S)-5-hydroxy-1,,3-dimethyl-2-oxoindol-3-yl]propyl]-N-methylcarbamate,Canonical SMILES: CC1(C2=C(C=CC(=C2)O)N(C1=O)C)CCCN(C)C(=O)OC,Isomeric SMILES: C[C@@]1(C2=C(C=CC(=C2)O)N(C1=O)C)CCCN(C)C(=O)OC,InChI: InChI=1/C16H22N2O4/
[Synonyms]
ZINC00207068
[Structure]
ZINC00207068 methyl,N-[3-[(3S)-5-hydroxy-1,,3-dimethyl-2-oxoindol-3-yl

[ Properties Computed from Structure]
Molecular Weight306.35688 [g/mol]
Molecular FormulaC16H22N2O4
XLogP1.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count3
Exact Mass306.157957
MonoIsotopic Mass306.157957
Topological Polar Surface Area70.1
Heavy Atom Count22
Formal Charge0
Complexity442
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: methyl
N-[3-[(3S)-5-hydroxy-1,
3-dimethyl-2-oxoindol-3-yl]propyl]-N-methylcarbamate
Canonical SMILES: CC1(C2=C(C=CC(=C2)O)N(C1=O)C)CCCN(C)C(=O)OC
Isomeric SMILES: C[C@@]1(C2=C(C=CC(=C2)O)N(C1=O)C)CCCN(C)C(=O)OC
InChI: InChI=1/C16H22N2O4/c1-16(8-5-9-17(2)15(21)22-4)12-10-11(19)6-7-13(12)18
(3)14(16)20/h6-7,10,19H,5,8-9H2,1-4H3/t16-/m0/s1

 
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