Molecule

ID:88764

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/h5-6H,1-4H3
InChIKey
HXVNBWAKAOHACI-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)C(C)C)C
Isomeric Smiles
O=C(C(C)C)C(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.59
LogD (pH = 5.5)
2.59
Log P
2.59
Rotatable Bonds
2
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-7.45
Polar Surface Area
17.07
Polarizability
13.98
Molar Refractivity
34.60
LOG S
-1.40
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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