Molecule

ID:85614

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O
Molecular Mass
100.15888
Exact Mass
100.088815
Charge
0
InChI
InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
InChIKey
PJGSXYOJTGTZAV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(C)(C)C
Isomeric Smiles
O=C(C(C)(C)C)C
Calculated Properties
JChem
Acid pKa
19.420317
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9058162
LogD (pH = 7.4)
1.9058162
Log P
1.9058162
Molar Refractivity
29.8972
Polarizability
11.85328
Polar Surface Area
17.07
Rotatable Bonds
1
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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