Molecule

ID:6726

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3
InChIKey
ZBOUXALQDLLARY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(C)cc(c1O)C=O
Isomeric Smiles
c1(cc(c(c(c1)C=O)O)C=O)C
Calculated Properties
JChem
Acid pKa
7.700694
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.905402
LogD (pH = 7.4)
2.7336965
Log P
2.9081066
Molar Refractivity
46.2481
Polarizability
16.507948
Polar Surface Area
54.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation