Molecule

ID:4718

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₂Cl₂N₆S
Molecular Mass
427.30978
Exact Mass
426.02212077
Charge
0
InChI
InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
InChIKey
AHPKUZJCNHGFQA-UHFFFAOYSA-N
Canonic Smiles
N#CSc1cnn2c1nc(cc2NCc1ccncc1)c1cccc(c1Cl)Cl
Isomeric Smiles
c1(c2n(nc1)c(cc(n2)c1c(c(ccc1)Cl)Cl)NCc1ccncc1)SC#N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.150697
LogD (pH = 7.4)
4.2587857
Log P
4.2604074
Molar Refractivity
123.9156
Polarizability
43.554504
Polar Surface Area
78.9
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.6
LOG S
-4.75
Solubility (Water)
7.60e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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