Molecule

ID:21724

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
InChIKey
SXERGJJQSKIUIC-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Oc1ccccc1
Isomeric Smiles
C(=O)(C(Oc1ccccc1)C)O
Calculated Properties
JChem
Acid pKa
3.776915
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.13782735
LogD (pH = 7.4)
-1.41051
Log P
1.8623221
Molar Refractivity
43.0997
Polarizability
17.0547
Polar Surface Area
46.53
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