Molecule

ID:69573

General Information
Structure
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2
InChIKey
MGCGMYPNXAFGFA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N)[N+](=O)[O-]
Isomeric Smiles
C(#N)c1c(N)ccc(c1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
16.24716
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9403995
LogD (pH = 7.4)
0.94040024
Log P
0.94040024
Molar Refractivity
42.8005
Polarizability
15.222438
Polar Surface Area
92.95
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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