Molecule

ID:56170

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₆
Molecular Mass
293.23224
Exact Mass
293.06478509
Charge
0
InChI
InChI=1S/C12H11N3O6/c16-10-5-8(12(18)19)6-14(10)13-11(17)7-1-3-9(4-2-7)15(20)21/h1-4,8H,5-6H2,(H,13,17)(H,18,19)
InChIKey
BKYOLTDJWPOLJL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)NC(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1ccc(cc1)[N+](=O)[O-])NN1C(=O)CC(C(=O)O)C1
Calculated Properties
JChem
Acid pKa
3.3633246
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.1188498
LogD (pH = 7.4)
-3.4081466
Log P
0.003751934
Molar Refractivity
69.2049
Polarizability
25.516403
Polar Surface Area
132.53
Rotatable Bonds
4
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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