Molecule

ID:7867

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈O₂
Molecular Mass
158.23802
Exact Mass
158.13067982
Charge
0
InChI
InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKey
LEGGANXCVQPIAI-UHFFFAOYSA-N
Canonic Smiles
CCCCC(CCC(=O)O)C
Isomeric Smiles
O=C(O)CCC(C)CCCC
Calculated Properties
JChem
Acid pKa
5.2290454
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5299878
LogD (pH = 7.4)
0.831796
Log P
2.9870524
Molar Refractivity
44.8242
Polarizability
17.8164
Polar Surface Area
37.3
Rotatable Bonds
6
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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