Molecule

ID:58677

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₃
Molecular Mass
168.18978
Exact Mass
168.07864424
Charge
0
InChI
InChI=1S/C9H12O3/c10-8(11)4-7-9(12)5-2-1-3-6-9/h12H,1-3,5-6H2,(H,10,11)
InChIKey
FKWVRMMNSOVDDM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C#CC1(O)CCCCC1
Isomeric Smiles
C1CCCC(C1)(C#CC(=O)O)O
Calculated Properties
JChem
Acid pKa
3.125291
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8864765
LogD (pH = 7.4)
-1.9970198
Log P
1.460668
Molar Refractivity
43.9633
Polarizability
16.661646
Polar Surface Area
57.53
Rotatable Bonds
2
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
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References
Bioactivity
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