Molecule

ID:89460

General Information
Structure
Loading...
Molecular Formula
C₇H₁₂O
Molecular Mass
112.16958
Exact Mass
112.088815
Charge
0
InChI
InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
InChIKey
VGVHNLRUAMRIEW-UHFFFAOYSA-N
Canonic Smiles
CC1CCC(=O)CC1
Isomeric Smiles
O=C1CCC(CC1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.7752134
LogD (pH = 7.4)
1.7752134
Log P
1.7752134
Molar Refractivity
32.796
Polarizability
12.9650955
Polar Surface Area
17.07
Rotatable Bonds
0
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
Loading...
References
Loading...
Bioactivity
Loading...