Molecule

ID:3521

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKey
BTNMPGBKDVTSJY-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)Cc1ccccc1
Isomeric Smiles
C(=O)(O)C(=O)Cc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.52
LogD (pH = 5.5)
-0.25
Log P
1.90
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.33
Polar Surface Area
54.37
Polarizability
15.79
Molar Refractivity
42.71
LOG S
-1.50
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation