Molecule

ID:10831

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂Br₂N₄S
Molecular Mass
392.11278
Exact Mass
389.9149414
Charge
0
InChI
InChI=1S/C11H10N4S.2BrH/c1-7-10(8-6-16-11(12)14-8)15-5-3-2-4-9(15)13-7;;/h2-6H,1H3,(H2,12,14);2*1H
InChIKey
BBAPLOXSVGVGSI-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1c(C)nc2n1cccc2.Br.Br
Isomeric Smiles
c1(c2nc(sc2)N)n2c(nc1C)cccc2.Br.Br
Calculated Properties
JChem
Acid pKa
16.56244
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1342074
LogD (pH = 7.4)
1.3543777
Log P
1.3581133
Molar Refractivity
64.5517
Polarizability
24.895582
Polar Surface Area
56.21
Rotatable Bonds
1
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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