Molecule

ID:91242

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₃
Molecular Mass
186.59238
Exact Mass
186.00837176
Charge
0
InChI
InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
InChIKey
IYTUKSIOQKTZEG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(c(c1)Cl)O
Isomeric Smiles
Clc1c(ccc(c1)CC(=O)O)O
Calculated Properties
JChem
Acid pKa
3.4583466
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.12174753
LogD (pH = 7.4)
-1.5845048
Log P
1.9114735
Molar Refractivity
44.1513
Polarizability
17.103334
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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