Molecule

ID:54283

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-12(14)9-4-2-1-3-7(9)8-5-6-10-11-8/h1-6H,(H,10,11)
InChIKey
LNRBQCSTNUDDGL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1c1cc[nH]n1
Isomeric Smiles
c1ccc(c(c1)[N+](=O)[O-])c1n[nH]cc1
Calculated Properties
JChem
Acid pKa
14.401466
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2504385
LogD (pH = 7.4)
2.250489
Log P
2.2504897
Molar Refractivity
51.8343
Polarizability
19.949244
Polar Surface Area
74.5
Rotatable Bonds
2
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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