Molecule

ID:64440

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃S
Molecular Mass
244.11164
Exact Mass
242.94658021
Charge
0
InChI
InChI=1S/C7H6BrN3S/c1-12-7-10-9-6-3-2-5(8)4-11(6)7/h2-4H,1H3
InChIKey
XHKNWSSERCJVBK-UHFFFAOYSA-N
Canonic Smiles
CSc1nnc2n1cc(Br)cc2
Isomeric Smiles
n12c(nnc1ccc(c2)Br)SC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8802767
LogD (pH = 7.4)
1.880317
Log P
1.8803176
Molar Refractivity
56.0076
Polarizability
20.198296
Polar Surface Area
30.19
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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