Molecule

ID:17668

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₂
Molecular Mass
190.23836
Exact Mass
190.09937969
Charge
0
InChI
InChI=1S/C12H14O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h5-7H,1-4,8H2,(H,13,14)
InChIKey
ALYBIMJZZHULRK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc2c(c1)CCCC2
Isomeric Smiles
c12c(ccc(c1)CC(=O)O)CCCC2
Calculated Properties
JChem
Acid pKa
4.708876
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2078
LogD (pH = 7.4)
0.43008298
Log P
3.0632484
Molar Refractivity
54.8478
Polarizability
20.997372
Polar Surface Area
37.3
Rotatable Bonds
2
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