Molecule

ID:79440

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀O₃
Molecular Mass
248.3175
Exact Mass
248.1412445
Charge
0
InChI
InChI=1S/C15H20O3/c1-2-3-4-5-12-6-8-13(9-7-12)14(16)10-11-15(17)18/h6-9H,2-5,10-11H2,1H3,(H,17,18)
InChIKey
MIHIJXVJKUGJED-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1ccc(cc1)C(=O)CCC(=O)O
Isomeric Smiles
O=C(CCC(=O)c1ccc(cc1)CCCCC)O
Calculated Properties
JChem
Acid pKa
4.0949802
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2289178
LogD (pH = 7.4)
0.5453644
Log P
3.647452
Molar Refractivity
70.7993
Polarizability
27.384647
Polar Surface Area
54.37
Rotatable Bonds
8
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