Molecule

ID:76862

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₂
Molecular Mass
215.20806
Exact Mass
215.06947654
Charge
0
InChI
InChI=1S/C11H9N3O2/c15-14(16)11-4-2-1-3-10(11)13-9-5-7-12-8-6-9/h1-8H,(H,12,13)
InChIKey
VHQUELUASRQSPI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1Nc1ccncc1
Isomeric Smiles
n1ccc(cc1)Nc1ccccc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.561315
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4652221
LogD (pH = 7.4)
2.944699
Log P
3.4354835
Molar Refractivity
59.712
Polarizability
22.026127
Polar Surface Area
70.74
Rotatable Bonds
3
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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