Molecule

ID:16952

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₃
Molecular Mass
186.59238
Exact Mass
186.00837176
Charge
0
InChI
InChI=1S/C8H7ClO3/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2-4,11H,1H3
InChIKey
ZOKLABLCKDZYOP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)c(cc1O)Cl
Isomeric Smiles
c1(cc(c(cc1Cl)O)OC)C=O
Calculated Properties
JChem
Acid pKa
7.1517043
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8190538
LogD (pH = 7.4)
1.3918402
Log P
1.8285563
Molar Refractivity
45.8909
Polarizability
17.305208
Polar Surface Area
46.53
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
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Molecule Details
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References
Bioactivity
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