Molecule

ID:68153

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O
Molecular Mass
112.16958
Exact Mass
112.088815
Charge
0
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h1,8H,3-7H2
InChIKey
BVRCLEXKQNWTDK-UHFFFAOYSA-N
Canonic Smiles
OCCCCCC#C
Isomeric Smiles
C(CCCCC#C)O
Calculated Properties
JChem
Acid pKa
16.843924
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3318732
LogD (pH = 7.4)
1.3318732
Log P
1.3318732
Molar Refractivity
34.3995
Polarizability
13.144973
Polar Surface Area
20.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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