Molecule

ID:61441

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄O
Molecular Mass
114.18546
Exact Mass
114.10446507
Charge
0
InChI
InChI=1S/C7H14O/c1-4-7(5-2)6(3)8/h7H,4-5H2,1-3H3
InChIKey
GSNKRSKIWFBWEG-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)C)CC
Isomeric Smiles
CCC(C(=O)C)CC
Calculated Properties
JChem
Acid pKa
19.483582
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2389393
LogD (pH = 7.4)
2.2389393
Log P
2.2389393
Molar Refractivity
34.5982
Polarizability
13.697401
Polar Surface Area
17.07
Rotatable Bonds
3
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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