Molecule

ID:103839

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₈
Molecular Mass
304.25334
Exact Mass
304.09066548
Charge
0
InChI
InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)
InChIKey
OPVPGKGADVGKTG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(=O)O)NC(=O)C(NC(=O)C)CC(=O)O
Isomeric Smiles
CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.127459
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-7.5994043
LogD (pH = 7.4)
-12.0718355
Log P
-2.2913463
Molar Refractivity
64.0643
Polarizability
25.43706
Polar Surface Area
170.1
Rotatable Bonds
9
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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