Molecule

ID:55576

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃Cl₂N₃
Molecular Mass
210.10422
Exact Mass
209.04865279
Charge
0
InChI
InChI=1S/C7H11N3.2ClH/c1-2-6(1)10-5-7-8-3-4-9-7;;/h3-4,6,10H,1-2,5H2,(H,8,9);2*1H
InChIKey
UCVNRTZSPMFRHP-UHFFFAOYSA-N
Canonic Smiles
c1cnc([nH]1)CNC1CC1.Cl.Cl
Isomeric Smiles
n1c([nH]cc1)CNC1CC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.6234045
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.0922792
LogD (pH = 7.4)
-0.5271635
Log P
-0.04814439
Molar Refractivity
38.799
Polarizability
15.301768
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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