Molecule

ID:41504

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₄
Molecular Mass
211.17476
Exact Mass
211.05930578
Charge
0
InChI
InChI=1S/C8H9N3O4/c12-7(13)3-5-10-8-6(11(14)15)2-1-4-9-8/h1-2,4H,3,5H2,(H,9,10)(H,12,13)
InChIKey
BKZGYOUKDXPUDM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNc1ncccc1[N+](=O)[O-]
Isomeric Smiles
c1ccnc(c1[N+](=O)[O-])NCCC(=O)O
Calculated Properties
JChem
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.2604679
LogD (pH = 7.4)
-2.3362484
Log P
0.66108155
Molar Refractivity
52.5171
Polarizability
18.66383
Polar Surface Area
108.04
Rotatable Bonds
5
Lipinski's Rule of Five
true
Acid pKa
3.2662835
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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