Molecule

ID:90212

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O₃
Molecular Mass
158.19496
Exact Mass
158.09429431
Charge
0
InChI
InChI=1S/C8H12O2.H2O/c1-2-6-3-7(9)5-8(10)4-6;/h6H,2-5H2,1H3;1H2
InChIKey
PHWQECLFSRTDNA-UHFFFAOYSA-N
Canonic Smiles
CCC1CC(=O)CC(=O)C1.O
Isomeric Smiles
O=C1CC(=O)CC(C1)CC.O
Calculated Properties
JChem
Acid pKa
3.386269
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.5291162
LogD (pH = 7.4)
-1.5716965
Log P
1.5524987
Molar Refractivity
38.0902
Polarizability
14.890126
Polar Surface Area
34.14
Rotatable Bonds
1
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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