Molecule

ID:112284

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₂
Molecular Mass
215.20806
Exact Mass
215.06947654
Charge
0
InChI
InChI=1S/C11H9N3O2/c15-14(16)10-6-7-11(12-8-10)13-9-4-2-1-3-5-9/h1-8H,(H,12,13)
InChIKey
NIPKIXLTWQXXEE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1)Nc1ccccc1
Isomeric Smiles
[O-][N+](=O)c1ccc(Nc2ccccc2)nc1
Calculated Properties
JChem
Acid pKa
15.608266
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.729922
LogD (pH = 7.4)
2.7299407
Log P
2.729941
Molar Refractivity
60.0255
Polarizability
22.031332
Polar Surface Area
70.74
Rotatable Bonds
3
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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