Molecule

ID:120878

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Cl₂N₃
Molecular Mass
234.12562
Exact Mass
233.04865279
Charge
0
InChI
InChI=1S/C9H11N3.2ClH/c10-5-6-12-7-11-8-3-1-2-4-9(8)12;;/h1-4,7H,5-6,10H2;2*1H
InChIKey
RTAMHXUTJPUCSV-UHFFFAOYSA-N
Canonic Smiles
NCCn1cnc2c1cccc2.Cl.Cl
Isomeric Smiles
n1cn(c2c1cccc2)CCN.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.616836
LogD (pH = 7.4)
-1.5353575
Log P
0.68619627
Molar Refractivity
47.815
Polarizability
19.824724
Polar Surface Area
43.84
Rotatable Bonds
2
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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