Molecule

ID:50364

General Information
Structure
MolImage
Molecular Formula
C₅H₉Cl₂N₃
Molecular Mass
182.05106
Exact Mass
181.01735266
Charge
0
InChI
InChI=1S/C5H7N3.2ClH/c1-4-2-7-8-5(4)3-6-1;;/h2,6H,1,3H2,(H,7,8);2*1H
InChIKey
NTOPLOHNMCXFRE-UHFFFAOYSA-N
Canonic Smiles
N1Cc2c(C1)cn[nH]2.Cl.Cl
Isomeric Smiles
c12c([nH]nc1)CNC2.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.519362
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.00867
LogD (pH = 7.4)
-1.2746371
Log P
-0.49299294
Molar Refractivity
31.4255
Polarizability
11.610111
Polar Surface Area
40.71
Rotatable Bonds
0
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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