Molecule

ID:2296

General Information
Structure
Molecular Formula
C₂₁H₁₆Cl₂N₄OS
Molecular Mass
443.34894
Exact Mass
442.04218751
Charge
0
InChI
InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
InChIKey
VAARYSWULJUGST-UHFFFAOYSA-N
Canonic Smiles
CSc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
Isomeric Smiles
CSc1cccc(Nc2ncc3cc(c(=O)n(C)c3n2)c2c(Cl)cccc2Cl)c1
Calculated Properties
JChem
Acid pKa
12.989284
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.7552185
LogD (pH = 7.4)
5.75526
Log P
5.755262
Molar Refractivity
120.6257
Polarizability
45.247288
Polar Surface Area
58.12
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.09
LOG S
-5.86
Solubility (Water)
6.16e-04 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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