Molecule

ID:83747

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₆O₂
Molecular Mass
296.71292
Exact Mass
296.07885137
Charge
0
InChI
InChI=1S/C11H12N6O2.ClH/c1-8-13-15-11(16(8)2)14-12-7-9-3-5-10(6-4-9)17(18)19;/h3-7H,1-2H3,(H,14,15);1H
InChIKey
XTYHJPARWVMKBN-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(n1C)N/N=C/c1ccc(cc1)[N+](=O)[O-].Cl
Isomeric Smiles
n1(c(nnc1C)N/N=C/c1ccc(cc1)[N+](=O)[O-])C.Cl
Calculated Properties
JChem
Acid pKa
13.730982
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.5617352
LogD (pH = 7.4)
1.6647497
Log P
1.692666
Molar Refractivity
73.6861
Polarizability
25.016623
Polar Surface Area
100.92
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
Molecule Details
References
Bioactivity
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