Molecule

ID:18885

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-8(2)10-5-4-9(3)11(6-10)15-7-12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKey
OWRFHSFWUCJFQE-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(c(c1)OCC(=O)O)C)C
Isomeric Smiles
c1(cc(ccc1C)C(C)C)OCC(=O)O
Calculated Properties
JChem
Acid pKa
4.160308
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6956687
LogD (pH = 7.4)
-0.008078357
Log P
3.0519884
Molar Refractivity
57.8378
Polarizability
22.412092
Polar Surface Area
46.53
Rotatable Bonds
4
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
暂无数据
点击上传数据
References
Bioactivity
Navigation