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2-chloro-6-methylquinoline-4-carboxylic acid,Canonical SMILES: CC1=CC

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摘 要: 2-chloro-6-methylquinoline-4-carboxylic acid,Canonical SMILES: CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)Cl,InChI: InChI=1/C11H8ClNO2/c1-6-2-3-9-7(4-6)8(11(14)15)5-10(12)13-9/h2-5H,1H3,,(H,14,15)/f/h14H,Molecular Weight221.63972 [g/mol]Molecular FormulaC11H8ClN
[Synonyms]

[Structure]
 2-chloro-6-methylquinoline-4-carboxylic acid,Canonical SMILES: CC1=CC

[ Properties Computed from Structure]
Molecular Weight221.63972 [g/mol]
Molecular FormulaC11H8ClNO2
XLogP2.9
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count1
Exact Mass221.024356
MonoIsotopic Mass221.024356
Topological Polar Surface Area50.2
Heavy Atom Count15
Formal Charge0
Complexity259
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: 2-chloro-6-methylquinoline-4-carboxylic acid
Canonical SMILES: CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)Cl
InChI: InChI=1/C11H8ClNO2/c1-6-2-3-9-7(4-6)8(11(14)15)5-10(12)13-9/h2-5H,1H3,
(H,14,15)/f/h14H

 
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