Molecule

ID:45337

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅Cl₂N₃
Molecular Mass
224.1308
Exact Mass
223.06430286
Charge
0
InChI
InChI=1S/C8H13N3.2ClH/c1-9-5-7-4-8(11-10-7)6-2-3-6;;/h4,6,9H,2-3,5H2,1H3,(H,10,11);2*1H
InChIKey
HWSAKZVDHFOEDP-UHFFFAOYSA-N
Canonic Smiles
CNCc1cc([nH]n1)C1CC1.Cl.Cl
Isomeric Smiles
c1([nH]nc(c1)CNC)C1CC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.255876
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.1372402
LogD (pH = 7.4)
-0.4224324
Log P
0.54058117
Molar Refractivity
44.8143
Polarizability
17.056416
Polar Surface Area
40.71
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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