Molecule

ID:39835

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄O₄
Molecular Mass
186.20506
Exact Mass
186.08920893
Charge
0
InChI
InChI=1S/C9H14O4/c1-4-6(10)8(7(11)5-2)9(12)13-3/h8H,4-5H2,1-3H3
InChIKey
VGOJPTQLMHDUJI-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)C(C(=O)OC)C(=O)CC
Isomeric Smiles
C(C(=O)OC)(C(=O)CC)C(=O)CC
Calculated Properties
JChem
Acid pKa
4.0473237
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.46376082
LogD (pH = 7.4)
-0.23269473
Log P
1.6097784
Molar Refractivity
46.4046
Polarizability
18.287598
Polar Surface Area
60.44
Rotatable Bonds
6
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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