Molecule

ID:134771

General Information
Structure
Molecular Formula
C₇H₆O₂
Molecular Mass
123.11399484
Exact Mass
123.04013427
Charge
0
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+1
InChIKey
WPYMKLBDIGXBTP-OUBTZVSYSA-N
Canonic Smiles
OC(=O)c1cc[13cH]cc1
Isomeric Smiles
c1cc(cc[13cH]1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0752335
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.19342963
LogD (pH = 7.4)
-1.4835135
Log P
1.6308287
Molar Refractivity
33.3142
Polarizability
12.654471
Polar Surface Area
37.3
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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