Molecule

ID:112607

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O
Molecular Mass
112.16958
Exact Mass
112.088815
Charge
0
InChI
InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h2,7-8H,3,5-6H2,1H3
InChIKey
SHSFXAVQBIEYMK-UHFFFAOYSA-N
Canonic Smiles
CCCCC(C#C)O
Isomeric Smiles
CCCCC(O)C#C
Calculated Properties
JChem
Acid pKa
15.049086
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5377407
LogD (pH = 7.4)
1.5377407
Log P
1.5377407
Molar Refractivity
33.9863
Polarizability
13.144973
Polar Surface Area
20.23
Rotatable Bonds
3
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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