Molecule

ID:3089

General Information
Structure
MolImage
Molecular Formula
C₉H₆O₃
Molecular Mass
162.14214
Exact Mass
162.03169405
Charge
0
InChI
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H
InChIKey
OWBBAPRUYLEWRR-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(=O)c2c(o1)cccc2
Isomeric Smiles
Oc1cc(=O)c2ccccc2o1
Calculated Properties
JChem
Acid pKa
5.476947
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.492888
LogD (pH = 7.4)
-0.112126805
Log P
1.8054621
Molar Refractivity
52.5666
Polarizability
16.241867
Polar Surface Area
46.53
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.75
LOG S
-1.66
Solubility (Water)
3.55e+00 g/l
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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