Molecule

ID:112813

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁O₆Pr
Molecular Mass
438.23129
Exact Mass
438.04146539
Charge
0
InChI
InChI=1S/3C5H8O2.Pr/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
InChIKey
NOXQKISUYACYGB-UHFFFAOYSA-K
Canonic Smiles
[O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[Pr+3]
Isomeric Smiles
[Pr+3].CC(=O)/C=C(/C)\[O-].CC(=O)/C=C(/C)\[O-].CC(=O)/C=C(/C)\[O-]
Calculated Properties
JChem
Acid pKa
8.890059
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.34432292
LogD (pH = 7.4)
0.33067483
Log P
0.3444997
Molar Refractivity
39.1896
Polarizability
10.113493
Polar Surface Area
40.13
Rotatable Bonds
3
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
References
Bioactivity
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