Molecule

ID:18244

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀O₄
Molecular Mass
252.3062
Exact Mass
252.13615912
Charge
0
InChI
InChI=1S/C14H20O4/c1-3-8-18-13-6-4-11(9-10(13)2)12(15)5-7-14(16)17/h4,6,9,12,15H,3,5,7-8H2,1-2H3,(H,16,17)
InChIKey
CUELZHAUYMRIPH-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1C)C(CCC(=O)O)O
Isomeric Smiles
c1c(ccc(c1C)OCCC)C(CCC(=O)O)O
Calculated Properties
JChem
Acid pKa
4.0991178
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.089816
LogD (pH = 7.4)
-0.5950927
Log P
2.5044007
Molar Refractivity
68.8601
Polarizability
26.797453
Polar Surface Area
66.76
Rotatable Bonds
7
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