Molecule

ID:68868

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₃
Molecular Mass
144.16838
Exact Mass
144.07864424
Charge
0
InChI
InChI=1S/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)
InChIKey
SNKAANHOVFZAMR-UHFFFAOYSA-N
Canonic Smiles
OC1CCCCC1C(=O)O
Isomeric Smiles
C1(C(CCCC1)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.17
LogD (pH = 5.5)
-0.41
Log P
0.66
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.47
Polar Surface Area
57.53
Polarizability
14.71
Molar Refractivity
35.36
LOG S
-0.72
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