Molecule

ID:5590

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂Cl₂N₄S
Molecular Mass
363.26428
Exact Mass
362.01597276
Charge
0
InChI
InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)
InChIKey
NWKJBFSBEAMDBE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)NC(=S)NC(=N)Cc1c(Cl)cccc1Cl
Isomeric Smiles
c1(CC(=N)NC(=S)Nc2ccc(cc2)C#N)c(Cl)cccc1Cl
Calculated Properties
JChem
Acid pKa
9.329272
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
4.291954
LogD (pH = 7.4)
4.6547947
Log P
4.6670756
Molar Refractivity
109.6796
Polarizability
37.44734
Polar Surface Area
71.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.41
LOG S
-4.83
Solubility (Water)
5.34e-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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