Molecule

ID:59156

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄O₄
Molecular Mass
186.20506
Exact Mass
186.08920893
Charge
0
InChI
InChI=1S/C9H14O4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)
InChIKey
QGKVYFAUKUVYKF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCC(CC1)C(=O)O
Isomeric Smiles
C1CC(CCC1C(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.0297966
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9710958
LogD (pH = 7.4)
-4.4488826
Log P
1.3015025
Molar Refractivity
44.6609
Polarizability
17.71063
Polar Surface Area
74.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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