Molecule

ID:78069

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClIN₄
Molecular Mass
370.57619
Exact Mass
369.94822196
Charge
0
InChI
InChI=1S/C12H8ClIN4/c13-10-9-8(6-1-3-7(14)4-2-6)5-16-11(9)18-12(15)17-10/h1-5H,(H3,15,16,17,18)
InChIKey
VWCZWHLJXUQJTO-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)c1c[nH]c2c1c(Cl)nc(n2)N
Isomeric Smiles
n1c2c(c(nc1N)Cl)c(c[nH]2)c1ccc(cc1)I
Calculated Properties
JChem
Acid pKa
12.852583
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7525587
LogD (pH = 7.4)
3.766035
Log P
3.7662113
Molar Refractivity
82.7726
Polarizability
32.154167
Polar Surface Area
67.59
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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