Molecule

ID:136201

General Information
Structure
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Molecular Formula
C₇H₁₂O₂
Molecular Mass
128.16898
Exact Mass
128.08372962
Charge
0
InChI
InChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3
InChIKey
LVHDNIMNOMRZMF-UHFFFAOYSA-N
Canonic Smiles
C=CCCCOC(=O)C
Isomeric Smiles
CC(=O)OCCCC=C
Calculated Properties
JChem
LogD (pH = 7.4)
1.39
LogD (pH = 5.5)
1.39
Log P
1.39
Rotatable Bonds
5
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-6.99
Polar Surface Area
26.30
Polarizability
14.59
Molar Refractivity
35.93
LOG S
-1.16
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
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Molecule Details
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References
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Bioactivity
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