Molecule

ID:110590

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄O
Molecular Mass
114.18546
Exact Mass
114.10446507
Charge
0
InChI
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h5-6,8H,2-4,7H2,1H3
InChIKey
ASFYPVGAALGVNR-UHFFFAOYSA-N
Canonic Smiles
CCCC/C=C/CO
Isomeric Smiles
CCCC/C=C/CO
Calculated Properties
JChem
Acid pKa
16.081474
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9330138
LogD (pH = 7.4)
1.9330138
Log P
1.9330138
Molar Refractivity
36.9005
Polarizability
14.010049
Polar Surface Area
20.23
Rotatable Bonds
4
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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