Molecule

ID:30210

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Br₂N₃S
Molecular Mass
355.09262
Exact Mass
352.91969243
Charge
0
InChI
InChI=1S/C9H11N3S.2BrH/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9;;/h1-4H,5-6,10H2,(H,11,12);2*1H
InChIKey
LHUYEDYSUAZWOJ-UHFFFAOYSA-N
Canonic Smiles
NCCSc1nc2c([nH]1)cccc2.Br.Br
Isomeric Smiles
c1(nc2c([nH]1)cccc2)SCCN.Br.Br
Calculated Properties
JChem
Acid pKa
10.506792
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.486167
LogD (pH = 7.4)
-0.48603553
Log P
1.3005404
Molar Refractivity
55.3537
Polarizability
22.956173
Polar Surface Area
54.7
Rotatable Bonds
3
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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