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ZINC00203168 (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one,Can

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摘 要:ZINC00203168 (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one,Canonical SMILES: CC(=O)CC1(C2=C(C=CC(=C2)Br)NC1=O)O,Isomeric SMILES: CC(=O)C[C@@]1(C2=C(C=CC(=C2)Br)NC1=O)O,InChI: InChI=1/C11H10BrNO3/c1-6(14)5-11(16)8-4-7(12)2-3-9(8)13-10(11)15/h2
[Synonyms]
ZINC00203168
[Structure]
ZINC00203168 (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one,Can

[ Properties Computed from Structure]
Molecular Weight284.106 [g/mol]
Molecular FormulaC11H10BrNO3
XLogP1.1
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count2
Tautomer Count6
Exact Mass282.984406
MonoIsotopic Mass282.984406
Topological Polar Surface Area66.4
Heavy Atom Count16
Formal Charge0
Complexity333
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: (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
Canonical SMILES: CC(=O)CC1(C2=C(C=CC(=C2)Br)NC1=O)O
Isomeric SMILES: CC(=O)C[C@@]1(C2=C(C=CC(=C2)Br)NC1=O)O
InChI: InChI=1/C11H10BrNO3/c1-6(14)5-11(16)8-4-7(12)2-3-9(8)13-10(11)15/h2-4,
16H,5H2,1H3,(H,13,15)/t11-/m0/s1/f/h13H

 
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