Molecule

ID:86863

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₉Cl₂N₅O₂S
Molecular Mass
500.40026
Exact Mass
499.06365123
Charge
0
InChI
InChI=1S/C23H19Cl2N5O2S/c1-15-28-29-23(33-14-21(31)26-19-11-12-20(24)27-22(19)25)30(15)17-7-9-18(10-8-17)32-13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,26,31)
InChIKey
FXXUYQWWPWHOAV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(nc1Cl)Cl)CSc1nnc(n1c1ccc(cc1)OCc1ccccc1)C
Isomeric Smiles
n1(c2ccc(cc2)OCc2ccccc2)c(nnc1C)SCC(=O)Nc1c(nc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.563504
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.53748
LogD (pH = 7.4)
4.537668
Log P
4.5377
Molar Refractivity
146.0561
Polarizability
50.947388
Polar Surface Area
81.93
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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