Molecule

ID:69665

General Information
Structure
Molecular Formula
C₆H₈O
Molecular Mass
96.12712
Exact Mass
96.05751488
Charge
0
InChI
InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
InChIKey
CHCCBPDEADMNCI-UHFFFAOYSA-N
Canonic Smiles
CC1=CC(=O)CC1
Isomeric Smiles
C1(=O)C=C(CC1)C
Calculated Properties
JChem
Acid pKa
17.31254
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.2848103
LogD (pH = 7.4)
1.2848103
Log P
1.2848103
Molar Refractivity
29.0217
Polarizability
10.882095
Polar Surface Area
17.07
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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