Molecule

ID:106915

General Information
Structure
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Molecular Formula
C₆H₈O
Molecular Mass
96.12712
Exact Mass
96.05751488
Charge
0
InChI
InChI=1S/C6H8O/c1-3-4-5-6(2)7/h3H2,1-2H3
InChIKey
LTAPKZGQTMVYMX-UHFFFAOYSA-N
Canonic Smiles
CCC#CC(=O)C
Isomeric Smiles
CCC#CC(=O)C
Calculated Properties
JChem
Acid pKa
19.474339
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.792594
LogD (pH = 7.4)
1.792594
Log P
1.792594
Molar Refractivity
29.4369
Polarizability
10.754383
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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