Molecule

ID:15928

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃Cl₂N₃
Molecular Mass
246.13632
Exact Mass
245.04865279
Charge
0
InChI
InChI=1S/C10H11N3.2ClH/c11-6-9-7-12-13-10(9)8-4-2-1-3-5-8;;/h1-5,7H,6,11H2,(H,12,13);2*1H
InChIKey
PHSGANGGJOEOJO-UHFFFAOYSA-N
Canonic Smiles
NCc1c[nH]nc1c1ccccc1.Cl.Cl
Isomeric Smiles
[nH]1cc(c(n1)c1ccccc1)CN.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.479832
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5466977
LogD (pH = 7.4)
-0.56970704
Log P
1.4362739
Molar Refractivity
52.983
Polarizability
21.521753
Polar Surface Area
54.7
Rotatable Bonds
2
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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