Molecule

ID:1960

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)
InChIKey
PQCAUHUKTBHUSA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc2c1n[nH]c2
Isomeric Smiles
[O-][N+](=O)c1cccc2c[nH]nc12
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2362792
LogD (pH = 7.4)
1.2354019
Log P
1.2362919
Molar Refractivity
42.3936
Polarizability
16.51589
Polar Surface Area
71.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
10.077206
ALOGPS 2.1
Log P
1.71
LOG S
-1.49
Solubility (Water)
5.24e+00 g/l
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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