Molecule

ID:90118

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₃
Molecular Mass
186.59238
Exact Mass
186.00837176
Charge
0
InChI
InChI=1S/C8H7ClO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3
InChIKey
QXDWMJQRXWLSDP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1O)Cl
Isomeric Smiles
Clc1cc(c(cc1)C(=O)OC)O
Calculated Properties
JChem
Acid pKa
8.975174
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.927058
LogD (pH = 7.4)
2.9158983
Log P
2.9272022
Molar Refractivity
44.869
Polarizability
17.308733
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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