Molecule

ID:111541

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁O₆V
Molecular Mass
348.26514
Exact Mass
348.07777289
Charge
0
InChI
InChI=1S/3C5H7O2.V/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3
InChIKey
ZVFSRLXFKIWGRT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.[V+3]
Isomeric Smiles
[V+3].CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C
Calculated Properties
JChem
Acid pKa
8.505447
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-1.7326665
LogD (pH = 7.4)
-2.7930646
Log P
0.3281338
Molar Refractivity
24.8596
Polarizability
9.984604
Polar Surface Area
34.14
Rotatable Bonds
6
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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