Molecule

ID:129671

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₅
Molecular Mass
253.21144
Exact Mass
253.06987047
Charge
0
InChI
InChI=1S/C10H11N3O5/c14-9(15)5-6-11-10(16)12-7-1-3-8(4-2-7)13(17)18/h1-4H,5-6H2,(H,14,15)(H2,11,12,16)
InChIKey
MYMZLBHZVRWYRE-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)[N+](=O)[O-])NCCC(=O)O
Isomeric Smiles
c1cc(ccc1NC(=O)NCCC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.617653
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.1222587
LogD (pH = 7.4)
-2.5807323
Log P
0.756067
Molar Refractivity
62.6031
Polarizability
22.608307
Polar Surface Area
124.25
Rotatable Bonds
5
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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