Molecule

ID:112831

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆O
Molecular Mass
140.22274
Exact Mass
140.12011513
Charge
0
InChI
InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3
InChIKey
COWFALGRNJAHKW-UHFFFAOYSA-N
Canonic Smiles
CC(CCC(C#C)(O)C)C
Isomeric Smiles
CC(C)CCC(C)(O)C#C
Calculated Properties
JChem
Acid pKa
15.825124
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1053364
LogD (pH = 7.4)
2.1053364
Log P
2.1053364
Molar Refractivity
43.1731
Polarizability
16.833944
Polar Surface Area
20.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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