Molecule

ID:84591

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₀BrCl₂N₅S₃
Molecular Mass
601.4327
Exact Mass
598.94412603
Charge
0
InChI
InChI=1S/C22H20BrCl2N5S3/c23-18-13-8-17(19(18)30(11-13)10-12-4-2-1-3-5-12)32-22-29-28-21(33-22)27-20(31)26-16-7-6-14(24)9-15(16)25/h1-7,9,13,17-19H,8,10-11H2,(H2,26,27,28,31)
InChIKey
KBDJPLYFZFRYTB-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccc(cc1Cl)Cl)Nc1nnc(s1)SC1CC2C(C1N(C2)Cc1ccccc1)Br
Isomeric Smiles
N1(C2C(Sc3nnc(s3)NC(=S)Nc3c(cc(cc3)Cl)Cl)CC(C1)C2Br)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
8.047586
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.9874773
LogD (pH = 7.4)
7.1697145
Log P
7.0931587
Molar Refractivity
150.4157
Polarizability
56.479412
Polar Surface Area
53.08
Rotatable Bonds
6
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
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Molecule Details
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References
Bioactivity
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