Molecule

ID:81003

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₂
Molecular Mass
148.15862
Exact Mass
148.0524295
Charge
0
InChI
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)
InChIKey
WBYWAXJHAXSJNI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C=Cc1ccccc1
Isomeric Smiles
OC(=O)/C=C/c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.74
LogD (pH = 5.5)
1.02
Log P
2.14
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.42
Polar Surface Area
37.30
Polarizability
15.26
Molar Refractivity
43.06
LOG S
-2.07
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
Molecule Details
References
Bioactivity
Navigation