Molecule
ID:89221
General Information
Molecular Formula
C₄H₄Cl₂N₄
Molecular Mass
179.00736
Exact Mass
177.98130151
Charge
0
InChI
InChI=1S/C4H4Cl2N4/c5-2-1(7)3(6)10-4(8)9-2/h7H2,(H2,8,9,10)
InChIKey
ZXWGHENZKVQKPX-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)c(c(n1)Cl)N
Isomeric Smiles
n1c(nc(c(c1Cl)N)Cl)N
Calculated Properties
JChem
Acid pKa
18.355555
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7191073
LogD (pH = 7.4)
0.71911323
Log P
0.7191133
Molar Refractivity
43.8013
Polarizability
14.900921
Polar Surface Area
77.82
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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