Molecule

ID:31366

General Information
Structure
Molecular Formula
C₈H₁₄O₃
Molecular Mass
158.19496
Exact Mass
158.09429431
Charge
0
InChI
InChI=1S/C8H14O3/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7,9H,1-5H2,(H,10,11)
InChIKey
VQMIUUBKKPIDBN-UHFFFAOYSA-N
Canonic Smiles
OCC1CCC(CC1)C(=O)O
Isomeric Smiles
C(=O)(C1CCC(CC1)CO)O
Calculated Properties
JChem
Acid pKa
4.604495
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.12804875
LogD (pH = 7.4)
-1.904208
Log P
0.8184507
Molar Refractivity
40.2462
Polarizability
15.915163
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
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Molecule Details
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References
Bioactivity
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