Molecule

ID:85864

General Information
Structure
MolImage
Molecular Formula
C₄H₆O
Molecular Mass
70.08984
Exact Mass
70.04186481
Charge
0
InChI
InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2
InChIKey
JKTCBAGSMQIFNL-UHFFFAOYSA-N
Canonic Smiles
C1CC=CO1
Isomeric Smiles
O1C=CCC1
Calculated Properties
JChem
LogD (pH = 7.4)
0.54
LogD (pH = 5.5)
0.54
Log P
0.54
Rotatable Bonds
0
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-4.72
Polar Surface Area
9.23
Polarizability
7.37
Molar Refractivity
20.65
LOG S
-0.43
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
References
Bioactivity
Navigation