Molecule

ID:73382

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₄
Molecular Mass
225.20134
Exact Mass
225.07495585
Charge
0
InChI
InChI=1S/C9H11N3O4/c10-4-5-11-8-6(9(13)14)2-1-3-7(8)12(15)16/h1-3,11H,4-5,10H2,(H,13,14)
InChIKey
BWRXJVGKSNXVJG-UHFFFAOYSA-N
Canonic Smiles
NCCNc1c(cccc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
[N+](=O)(c1cccc(c1NCCN)C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
4.143436
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.3812126
LogD (pH = 7.4)
-1.3683994
Log P
-1.3672035
Molar Refractivity
58.7825
Polarizability
20.985218
Polar Surface Area
121.17
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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