Molecule

ID:86120

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)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
InChIKey
ZSBIMTDWIGWJPW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)Cl)O
Isomeric Smiles
O=C(c1cc(c(cc1)O)Cl)OC
Calculated Properties
JChem
Acid pKa
7.009103
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.264065
LogD (pH = 7.4)
1.7466111
Log P
2.2772021
Molar Refractivity
44.869
Polarizability
17.31882
Polar Surface Area
46.53
Rotatable Bonds
2
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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