Molecule

ID:65035

General Information
Structure
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-10(12)7-4-9-6-3-8-2-1-5(6)7/h1-4,9H
InChIKey
ZMNWUNQKJMZXJD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c[nH]c2c1ccnc2
Isomeric Smiles
c1ncc2[nH]cc(c2c1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.230794
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7842308
LogD (pH = 7.4)
0.7935676
Log P
0.79431957
Molar Refractivity
42.3123
Polarizability
16.524685
Polar Surface Area
74.5
Rotatable Bonds
1
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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