Molecule

ID:55509

General Information
Structure
MolImage
Molecular Formula
C₅H₇Cl₂N₃
Molecular Mass
180.03518
Exact Mass
179.0017026
Charge
0
InChI
InChI=1S/C5H6ClN3.ClH/c1-7-5-4(6)8-2-3-9-5;/h2-3H,1H3,(H,7,9);1H
InChIKey
XLBDVRHCZOATJY-UHFFFAOYSA-N
Canonic Smiles
CNc1nccnc1Cl.Cl
Isomeric Smiles
c1cnc(c(n1)Cl)NC.Cl
Calculated Properties
JChem
Acid pKa
17.803677
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42933342
LogD (pH = 7.4)
0.42935815
Log P
0.42935848
Molar Refractivity
38.1176
Polarizability
13.516887
Polar Surface Area
37.81
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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