Molecule

ID:57428

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂
Molecular Mass
164.20108
Exact Mass
164.08372962
Charge
0
InChI
InChI=1S/C10H12O2/c1-2-8-3-5-9(6-4-8)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey
QMBLXRHXCGJOGU-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)CC(=O)O
Isomeric Smiles
c1cc(ccc1CC(=O)O)CC
Calculated Properties
JChem
Acid pKa
4.7481427
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7470489
LogD (pH = 7.4)
-0.02978181
Log P
2.5689843
Molar Refractivity
47.0078
Polarizability
18.121248
Polar Surface Area
37.3
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
暂无数据
点击上传数据
References
Bioactivity
Navigation