Molecule

ID:53143

General Information
Structure
MolImage
Molecular Formula
C₅H₂Cl₂N₄
Molecular Mass
189.00218
Exact Mass
187.96565144
Charge
0
InChI
InChI=1S/C5H2Cl2N4/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H,8,9,10,11)
InChIKey
CTYPROOLWJDUTA-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)c2c(n1)[nH]nc2
Isomeric Smiles
n1c(nc2c(c1Cl)cn[nH]2)Cl
Calculated Properties
JChem
Acid pKa
8.660043
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4727302
LogD (pH = 7.4)
1.4503818
Log P
1.4730316
Molar Refractivity
44.0547
Polarizability
16.27962
Polar Surface Area
54.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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