Molecule

ID:59643

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClO₃
Molecular Mass
236.65106
Exact Mass
236.02402183
Charge
0
InChI
InChI=1S/C12H9ClO3/c13-9-4-8-6-2-1-3-7(6)12(15)16-11(8)5-10(9)14/h4-5,14H,1-3H2
InChIKey
HETUGUSWOXYKSY-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2c(cc1O)oc(=O)c1c2CCC1
Isomeric Smiles
c12c3c(oc(=O)c1CCC2)cc(c(c3)Cl)O
Calculated Properties
JChem
Acid pKa
6.2126822
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.683331
LogD (pH = 7.4)
1.5923729
Log P
2.7596269
Molar Refractivity
59.7722
Polarizability
23.023582
Polar Surface Area
46.53
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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