Molecule

ID:90082

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₂
Molecular Mass
116.15828
Exact Mass
116.08372962
Charge
0
InChI
InChI=1S/C6H12O2/c1-2-3-4-6(8)5-7/h2,6-8H,1,3-5H2
InChIKey
WGTGQGJDNAGBCC-UHFFFAOYSA-N
Canonic Smiles
OC(CO)CCC=C
Isomeric Smiles
OCC(CCC=C)O
Calculated Properties
JChem
Acid pKa
14.262525
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.31556767
LogD (pH = 7.4)
0.3155676
Log P
0.31556767
Molar Refractivity
32.7425
Polarizability
12.780625
Polar Surface Area
40.46
Rotatable Bonds
4
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