Molecule

ID:43729

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃S
Molecular Mass
244.11164
Exact Mass
242.94658021
Charge
0
InChI
InChI=1S/C7H6BrN3S/c8-4-1-2-5-6(3-4)12-7(10-5)11-9/h1-3H,9H2,(H,10,11)
InChIKey
YWLCJGPJVPUESW-UHFFFAOYSA-N
Canonic Smiles
NNc1nc2c(s1)cc(cc2)Br
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Br)NN
Calculated Properties
JChem
Acid pKa
4.059678
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5630295
LogD (pH = 7.4)
2.5782528
Log P
2.958117
Molar Refractivity
53.9315
Polarizability
20.979143
Polar Surface Area
50.94
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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