Molecule

ID:82389

General Information
Structure
MolImage
Molecular Formula
C₅H₃Cl₂N₃
Molecular Mass
176.00342
Exact Mass
174.97040247
Charge
0
InChI
InChI=1S/C5H3Cl2N3/c6-4-5(7)10(2-1-8)3-9-4/h3H,2H2
InChIKey
FZUIQPFFPQTJHU-UHFFFAOYSA-N
Canonic Smiles
Clc1c(Cl)ncn1CC#N
Isomeric Smiles
n1cn(CC#N)c(c1Cl)Cl
Calculated Properties
JChem
Acid pKa
11.786411
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7564039
LogD (pH = 7.4)
0.75762755
Log P
0.7576612
Molar Refractivity
39.6454
Polarizability
14.717205
Polar Surface Area
41.61
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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