Molecule

ID:11014

General Information
Structure
Molecular Formula
C₈H₁₀BrN₃S₂
Molecular Mass
292.2191
Exact Mass
290.94995134
Charge
0
InChI
InChI=1S/C8H9N3S2.BrH/c1-4-7(13-5(2)10-4)6-3-12-8(9)11-6;/h3H,1-2H3,(H2,9,11);1H
InChIKey
QNOPMXUHKZMEPQ-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(c(s1)c1csc(n1)N)C.Br
Isomeric Smiles
c1(c2nc(sc2)N)c(nc(s1)C)C.Br
Calculated Properties
JChem
Acid pKa
16.537436
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.422955
LogD (pH = 7.4)
1.430278
Log P
1.4303721
Molar Refractivity
54.229
Polarizability
21.505808
Polar Surface Area
51.8
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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