Molecule

ID:33252

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄BrN₅OS
Molecular Mass
404.28426
Exact Mass
403.01024309
Charge
0
InChI
InChI=1S/C16H14BrN5OS/c17-12-6-4-5-11(9-12)15-20-21-16(24-10-14(23)19-18)22(15)13-7-2-1-3-8-13/h1-9H,10,18H2,(H,19,23)
InChIKey
ZHHCMWHDOHWEDJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccccc1)c1cccc(c1)Br
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)c1cc(Br)ccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.8860445
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8329413
LogD (pH = 7.4)
2.8353553
Log P
2.8354
Molar Refractivity
121.7177
Polarizability
38.903267
Polar Surface Area
85.83
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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