Molecule
ID:108787
General Information
Molecular Formula
C₇H₁₄O
Molecular Mass
114.18546
Exact Mass
114.10446507
Charge
0
InChI
InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h7-8H,2,4-5H2,1,3H3
InChIKey
LZJQEGCYVOMQID-UHFFFAOYSA-N
Canonic Smiles
CCC(CC(=C)C)O
Isomeric Smiles
CCC(O)CC(=C)C
Calculated Properties
JChem
Acid pKa
18.517076
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6837926
LogD (pH = 7.4)
1.6837926
Log P
1.6837927
Molar Refractivity
35.4038
Polarizability
14.010049
Polar Surface Area
20.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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