Molecule

ID:15681

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁Cl₂N₃
Molecular Mass
232.10974
Exact Mass
231.03300273
Charge
0
InChI
InChI=1S/C9H9N3.2ClH/c10-8-3-1-4-9(7-8)12-6-2-5-11-12;;/h1-7H,10H2;2*1H
InChIKey
XYZDLDUZQMWORN-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)n1cccn1.Cl.Cl
Isomeric Smiles
c1c(cc(cc1)n1nccc1)N.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.193671
LogD (pH = 7.4)
1.2296596
Log P
1.2301384
Molar Refractivity
49.1201
Polarizability
18.562077
Polar Surface Area
43.84
Rotatable Bonds
1
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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