Molecule

ID:86452

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄BrN₅O₂S
Molecular Mass
408.27296
Exact Mass
407.00515771
Charge
0
InChI
InChI=1S/C15H14BrN5O2S/c16-7-6-12(22)18-19-13(23)8-11-9-24-15-17-14(20-21(11)15)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,22)(H,19,23)
InChIKey
WIPXMAITNNHASK-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)NNC(=O)Cc1csc2n1nc(n2)c1ccccc1
Isomeric Smiles
n1c2n(c(cs2)CC(=O)NNC(=O)CCBr)nc1c1ccccc1
Calculated Properties
JChem
Acid pKa
8.769572
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0068824
LogD (pH = 7.4)
2.9902704
Log P
3.0071
Molar Refractivity
126.0481
Polarizability
35.821796
Polar Surface Area
88.39
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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