Molecule

ID:11694

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃Cl₂N₃
Molecular Mass
270.15772
Exact Mass
269.04865279
Charge
0
InChI
InChI=1S/C12H11N3.2ClH/c13-7-12-14-10-5-8-3-1-2-4-9(8)6-11(10)15-12;;/h1-6H,7,13H2,(H,14,15);2*1H
InChIKey
KXPFSPXDZIMEIZ-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2c([nH]1)cc1c(c2)cccc1.Cl.Cl
Isomeric Smiles
n1c2c([nH]c1CN)cc1c(c2)cccc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
11.318657
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.0247105
LogD (pH = 7.4)
0.6623055
Log P
1.4479157
Molar Refractivity
59.2191
Polarizability
25.696627
Polar Surface Area
54.7
Rotatable Bonds
1
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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