Molecule

ID:10295

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O₃
Molecular Mass
181.14878
Exact Mass
181.0487411
Charge
0
InChI
InChI=1S/C7H7N3O3/c1-5(11)9-7-3-2-6(4-8-7)10(12)13/h2-4H,1H3,(H,8,9,11)
InChIKey
XKAASKOXADTLIG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
c1c(ncc(c1)[N+](=O)[O-])NC(=O)C
Calculated Properties
JChem
Acid pKa
11.795346
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5277251
LogD (pH = 7.4)
0.5277089
Log P
0.52772546
Molar Refractivity
45.3981
Polarizability
16.305399
Polar Surface Area
85.13
Rotatable Bonds
2
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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