Molecule

ID:82194

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁BrN₄S
Molecular Mass
359.24364
Exact Mass
357.98877937
Charge
0
InChI
InChI=1S/C15H11BrN4S/c16-14-12(17-13-7-3-4-8-20(13)14)9-21-15-18-10-5-1-2-6-11(10)19-15/h1-8H,9H2,(H,18,19)
InChIKey
UKRLWZXIVOSWQE-UHFFFAOYSA-N
Canonic Smiles
Brc1c(CSc2nc3c([nH]2)cccc3)nc2n1cccc2
Isomeric Smiles
n12c(c(CSc3nc4c(cccc4)[nH]3)nc1cccc2)Br
Calculated Properties
JChem
Acid pKa
10.42051
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2049885
LogD (pH = 7.4)
3.319994
Log P
3.321994
Molar Refractivity
88.7219
Polarizability
34.83651
Polar Surface Area
45.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
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References
Bioactivity
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