Molecule

ID:76709

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅Cl₂N₃
Molecular Mass
248.1522
Exact Mass
247.06430286
Charge
0
InChI
InChI=1S/C10H13N3.2ClH/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10;;/h1-2,4-5H,3,6-7,11H2,(H,12,13);2*1H
InChIKey
FKTASQBFLHXILH-UHFFFAOYSA-N
Canonic Smiles
NCCCc1nc2c([nH]1)cccc2.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cccc2)CCCN.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.544468
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.7157614
LogD (pH = 7.4)
-1.5347075
Log P
0.9841128
Molar Refractivity
52.2233
Polarizability
21.672705
Polar Surface Area
54.7
Rotatable Bonds
3
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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