Molecule

ID:21906

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
InChIKey
CMHMMKSPYOOVGI-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1ccc(cc1)O)C
Isomeric Smiles
C(=O)(OC(C)C)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
8.497384
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4461067
LogD (pH = 7.4)
2.4133883
Log P
2.4465404
Molar Refractivity
49.2316
Polarizability
19.039219
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