Molecule

ID:101003

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O₃
Molecular Mass
181.14878
Exact Mass
181.0487411
Charge
0
InChI
InChI=1S/C7H7N3O3/c8-7(9-11)5-2-1-3-6(4-5)10(12)13/h1-4,11H,(H2,8,9)
InChIKey
ZAIHFKLUPWFUGH-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1cccc(c1)[N+](=O)[O-])\N
Isomeric Smiles
[N+](=O)(c1cc(/C(=N/O)/N)ccc1)[O-]
Calculated Properties
JChem
Acid pKa
8.192544
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8173491
LogD (pH = 7.4)
0.76466733
Log P
0.83051676
Molar Refractivity
46.4049
Polarizability
16.667557
Polar Surface Area
104.43
Rotatable Bonds
2
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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