Molecule

ID:79334

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₃
Molecular Mass
166.13414
Exact Mass
166.03784206
Charge
0
InChI
InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)
InChIKey
KWAYEPXDGHYGRW-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cccc(c1)C(=O)N)[O-]
Calculated Properties
JChem
Acid pKa
13.180726
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.76387
LogD (pH = 7.4)
0.76387095
Log P
0.7638703
Molar Refractivity
41.4569
Polarizability
15.119059
Polar Surface Area
86.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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