Molecule

ID:112292

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₂
Molecular Mass
229.23464
Exact Mass
229.08512661
Charge
0
InChI
InChI=1S/C12H11N3O2/c16-15(17)11-6-7-12(14-9-11)13-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,13,14)
InChIKey
DPOYSZDFYVXWFW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1)NCc1ccccc1
Isomeric Smiles
[O-][N+](=O)c1ccc(NCc2ccccc2)nc1
Calculated Properties
JChem
Acid pKa
17.951298
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4869895
LogD (pH = 7.4)
2.487263
Log P
2.4872663
Molar Refractivity
66.3457
Polarizability
23.86801
Polar Surface Area
70.74
Rotatable Bonds
4
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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