Molecule

ID:70394

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O
Molecular Mass
100.15888
Exact Mass
100.088815
Charge
0
InChI
InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3
InChIKey
LTNUSYNQZJZUSY-UHFFFAOYSA-N
Canonic Smiles
O=CCC(C)(C)C
Isomeric Smiles
C(=O)CC(C)(C)C
Calculated Properties
JChem
Acid pKa
19.086582
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.3502088
LogD (pH = 7.4)
1.3502088
Log P
1.3502088
Molar Refractivity
29.9699
Polarizability
11.85328
Polar Surface Area
17.07
Rotatable Bonds
2
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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