Molecule

ID:6391

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂Cl₂N₄OS
Molecular Mass
367.25298
Exact Mass
366.01088738
Charge
0
InChI
InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)
InChIKey
YPEOXUOUTBMBCX-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1sc2c(c1)c(nc(n2)N)c1ccc(cc1Cl)Cl
Isomeric Smiles
Clc1cc(Cl)ccc1c1nc(N)nc2sc(cc12)C(=O)NCC
Calculated Properties
JChem
Acid pKa
13.900416
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.9477181
LogD (pH = 7.4)
3.94781
Log P
3.9478111
Molar Refractivity
93.543
Polarizability
36.46041
Polar Surface Area
80.9
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.76
LOG S
-5.13
Solubility (Water)
2.75e-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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