Molecule

ID:112876

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄O
Molecular Mass
114.18546
Exact Mass
114.10446507
Charge
0
InChI
InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h6-8H,1H2,2-4H3
InChIKey
DWLSOADTNMPXFH-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=C)C)O)C
Isomeric Smiles
CC(C)C(O)C(=C)C
Calculated Properties
JChem
Acid pKa
18.494406
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7601042
LogD (pH = 7.4)
1.7601043
Log P
1.7601043
Molar Refractivity
35.1204
Polarizability
14.010049
Polar Surface Area
20.23
Rotatable Bonds
2
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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