Molecule

ID:106803

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O
Molecular Mass
112.16958
Exact Mass
112.088815
Charge
0
InChI
InChI=1S/C7H12O/c1-4-7(8)5-6(2)3/h1,6-8H,5H2,2-3H3
InChIKey
NTNUBJHPRAMQPC-UHFFFAOYSA-N
Canonic Smiles
OC(CC(C)C)C#C
Isomeric Smiles
CC(C)CC(O)C#C
Calculated Properties
JChem
Acid pKa
15.372532
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3801912
LogD (pH = 7.4)
1.3801912
Log P
1.3801912
Molar Refractivity
33.9339
Polarizability
13.144973
Polar Surface Area
20.23
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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