Molecule

ID:7799

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3
InChIKey
SEVSMVUOKAMPDO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OC(=O)C
Isomeric Smiles
C(=O)(Oc1ccc(C=O)cc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.29
LogD (pH = 5.5)
1.29
Log P
1.29
Rotatable Bonds
3
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-6.82
Polar Surface Area
43.37
Polarizability
16.37
Molar Refractivity
43.77
LOG S
-1.67
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