Molecule

ID:69764

General Information
Structure
Molecular Formula
C₆H₁₂O
Molecular Mass
100.15888
Exact Mass
100.088815
Charge
0
InChI
InChI=1S/C6H12O/c7-5-6-3-1-2-4-6/h6-7H,1-5H2
InChIKey
ISQVBYGGNVVVHB-UHFFFAOYSA-N
Canonic Smiles
OCC1CCCC1
Isomeric Smiles
C1(CCCC1)CO
Calculated Properties
JChem
Acid pKa
17.638254
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.1511375
LogD (pH = 7.4)
1.1511376
Log P
1.1511376
Molar Refractivity
29.4053
Polarizability
11.669966
Polar Surface Area
20.23
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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