Molecule

ID:90515

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄O
Molecular Mass
114.18546
Exact Mass
114.10446507
Charge
0
InChI
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
InChIKey
NGAZZOYFWWSOGK-UHFFFAOYSA-N
Canonic Smiles
CCCCC(=O)CC
Isomeric Smiles
O=C(CCCC)CC
Calculated Properties
JChem
LogD (pH = 7.4)
2.40
LogD (pH = 5.5)
2.40
Log P
2.40
Rotatable Bonds
4
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-7.34
Polar Surface Area
17.07
Polarizability
14.22
Molar Refractivity
34.65
LOG S
-1.52
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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