Molecule

ID:89489

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4,10H,5-6H2,(H,11,12)
InChIKey
FWZBPBKAANKOJQ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)CC(=O)O
Isomeric Smiles
O=C(Cc1ccc(cc1)CO)O
Calculated Properties
JChem
Acid pKa
4.284482
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.39543775
LogD (pH = 7.4)
-2.1305928
Log P
0.8436443
Molar Refractivity
44.1815
Polarizability
16.99113
Polar Surface Area
57.53
Rotatable Bonds
3
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