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Maybridge1_000650,Oprea1_827844,SBB015814,BAS 05150434,6-Chloro-4-hydr

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摘 要:Maybridge1_000650,Oprea1_827844,SBB015814,BAS 05150434,6-Chloro-4-hydroxy-8-methyl-quinoline-3-carboxylic acid, 6-chloro-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid,Canonical SMILES: CC1=C2C(=CC(=C1)Cl)C(=O)C(=CN2)C(=O)O,InChI: InChI=1/C11H8ClNO3/c
[Synonyms]
Maybridge1_000650
Oprea1_827844
SBB015814
BAS 05150434
6-Chloro-4-hydroxy-8-methyl-quinoline-3-carboxylic acid

[Structure]
Maybridge1_000650,Oprea1_827844,SBB015814,BAS 05150434,6-Chloro-4-hydr

[ Properties Computed from Structure]
Molecular Weight237.63912 [g/mol]
Molecular FormulaC11H8ClNO3
XLogP2.2
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count1
Tautomer Count4
Exact Mass237.019271
MonoIsotopic Mass237.019271
Topological Polar Surface Area66.4
Heavy Atom Count16
Formal Charge0
Complexity366
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 6-chloro-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
Canonical SMILES: CC1=C2C(=CC(=C1)Cl)C(=O)C(=CN2)C(=O)O
InChI: InChI=1/C11H8ClNO3/c1-5-2-6(12)3-7-9(5)13-4-8(10(7)14)11(15)16/h2-4H,
1H3,(H,13,14)(H,15,16)/f/h13,15H

 
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