Molecule

ID:51038

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c14-11-7-5-10(6-8-11)9-15-12-3-1-2-4-13(12)16(17)18/h1-8,15H,9,14H2
InChIKey
QEAGCPNOFGQAGP-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)CNc1ccccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(NCc2ccc(N)cc2)cccc1)[O-]
Calculated Properties
JChem
Acid pKa
14.0426
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.916013
LogD (pH = 7.4)
2.931356
Log P
2.9315553
Molar Refractivity
72.8895
Polarizability
25.900154
Polar Surface Area
83.87
Rotatable Bonds
4
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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