Molecule

ID:66486

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-9-12-6-7-13(9)8-10-2-4-11(5-3-10)14(15)16/h2-7H,8H2,1H3
InChIKey
KBZYPLFJZZWFAW-UHFFFAOYSA-N
Canonic Smiles
Cc1nccn1Cc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1(nccn1Cc1ccc(cc1)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8580072
LogD (pH = 7.4)
1.6353673
Log P
1.865974
Molar Refractivity
59.2833
Polarizability
22.13554
Polar Surface Area
60.96
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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