Molecule

ID:90536

General Information
Structure
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Molecular Formula
C₇H₁₂O
Molecular Mass
112.16958
Exact Mass
112.088815
Charge
0
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3
InChIKey
NDFKTBCGKNOHPJ-UHFFFAOYSA-N
Canonic Smiles
CCCCC=CC=O
Isomeric Smiles
O=C/C=C/CCCC
Calculated Properties
JChem
LogD (pH = 7.4)
2.09
LogD (pH = 5.5)
2.09
Log P
2.09
Rotatable Bonds
4
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-4.20
Polar Surface Area
17.07
Polarizability
13.77
Molar Refractivity
35.84
LOG S
-2.14
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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