Molecule

ID:55579

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅Cl₂N₃
Molecular Mass
224.1308
Exact Mass
223.06430286
Charge
0
InChI
InChI=1S/C8H13N3.2ClH/c1-6-4-10-8(11-6)5-9-7-2-3-7;;/h4,7,9H,2-3,5H2,1H3,(H,10,11);2*1H
InChIKey
PKNVLRYKUURFPC-UHFFFAOYSA-N
Canonic Smiles
Cc1nc([nH]c1)CNC1CC1.Cl.Cl
Isomeric Smiles
n1c([nH]cc1C)CNC1CC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.01548
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.0960877
LogD (pH = 7.4)
-0.4222679
Log P
0.08322578
Molar Refractivity
43.3905
Polarizability
17.067429
Polar Surface Area
40.71
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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