Molecule
ID:59116
General Information
Molecular Formula
C₆H₁₂O₃
Molecular Mass
132.15768
Exact Mass
132.07864424
Charge
0
InChI
InChI=1S/C6H12O3/c1-3-4-9-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
CPCVNVLTHQVAPE-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)OCCC
Isomeric Smiles
C(=O)(C(OCCC)C)O
Calculated Properties
JChem
Acid pKa
4.2579904
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2133368
LogD (pH = 7.4)
-1.9425464
Log P
1.0506274
Molar Refractivity
32.8636
Polarizability
13.042427
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...