Molecule

ID:43136

General Information
Structure
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-10(12)6-4-9-7-5(6)2-1-3-8-7/h1-4H,(H,8,9)
InChIKey
DTLVPICXPRRMOQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c[nH]c2c1cccn2
Isomeric Smiles
c1ccnc2c1c(c[nH]2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.310384
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1596076
LogD (pH = 7.4)
1.1616671
Log P
1.1617817
Molar Refractivity
42.2649
Polarizability
15.87617
Polar Surface Area
74.5
Rotatable Bonds
1
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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