Molecule

ID:116990

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂N₄
Molecular Mass
243.09262
Exact Mass
242.01260164
Charge
0
InChI
InChI=1S/C9H8Cl2N4/c10-7-2-1-6(3-8(7)11)15-5-13-14-9(15)4-12/h1-3,5H,4,12H2
InChIKey
OPEYNZMIBYNVSP-UHFFFAOYSA-N
Canonic Smiles
NCc1nncn1c1ccc(c(c1)Cl)Cl
Isomeric Smiles
n1(c(nnc1)CN)c1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.984054
LogD (pH = 7.4)
-0.2427071
Log P
0.3571
Molar Refractivity
71.6326
Polarizability
23.684526
Polar Surface Area
56.73
Rotatable Bonds
2
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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