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2-chloro-7,8-dimethylquinoline-4-carboxylic acid,Canonical SMILES: CC

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摘 要: 2-chloro-7,8-dimethylquinoline-4-carboxylic acid,Canonical SMILES: CC1=C(C2=C(C=C1)C(=CC(=N2)Cl)C(=O)O)C,InChI: InChI=1/C12H10ClNO2/c1-6-3-4-8-9(12(15)16)5-10(13)14-11(8)7(6)2/h3-5H,,1-2H3,(H,15,16)/f/h15H,Molecular Weight235.6663 [g/mol]Molecular F
[Synonyms]

[Structure]
 2-chloro-7,8-dimethylquinoline-4-carboxylic acid,Canonical SMILES: CC

[ Properties Computed from Structure]
Molecular Weight235.6663 [g/mol]
Molecular FormulaC12H10ClNO2
XLogP3.1
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count1
Exact Mass235.040006
MonoIsotopic Mass235.040006
Topological Polar Surface Area50.2
Heavy Atom Count16
Formal Charge0
Complexity284
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-7,8-dimethylquinoline-4-carboxylic acid
Canonical SMILES: CC1=C(C2=C(C=C1)C(=CC(=N2)Cl)C(=O)O)C
InChI: InChI=1/C12H10ClNO2/c1-6-3-4-8-9(12(15)16)5-10(13)14-11(8)7(6)2/h3-5H,
1-2H3,(H,15,16)/f/h15H

 
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