Molecule

ID:55575

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅Cl₂N₃
Molecular Mass
212.1201
Exact Mass
211.06430286
Charge
0
InChI
InChI=1S/C7H13N3.2ClH/c1-6(2)10-5-7-8-3-4-9-7;;/h3-4,6,10H,5H2,1-2H3,(H,8,9);2*1H
InChIKey
MJYLYLKRUCDQPH-UHFFFAOYSA-N
Canonic Smiles
CC(NCc1ncc[nH]1)C.Cl.Cl
Isomeric Smiles
n1c([nH]cc1)CNC(C)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.62342
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.144757
LogD (pH = 7.4)
-0.52216405
Log P
0.25967404
Molar Refractivity
40.7552
Polarizability
16.032072
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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