Molecule

ID:58701

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₆
Molecular Mass
284.26524
Exact Mass
284.10083624
Charge
0
InChI
InChI=1S/C12H16N2O6/c15-9-3-7(11(17)18)5-13(9)1-2-14-6-8(12(19)20)4-10(14)16/h7-8H,1-6H2,(H,17,18)(H,19,20)
InChIKey
OGLQPNPPUWVJFV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C(=O)C1)CCN1CC(CC1=O)C(=O)O
Isomeric Smiles
C1(CN(C(=O)C1)CCN1C(=O)CC(C1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8245535
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-4.9047937
LogD (pH = 7.4)
-8.291457
Log P
-2.1260874
Molar Refractivity
64.512
Polarizability
25.11997
Polar Surface Area
115.22
Rotatable Bonds
5
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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