Molecule

ID:65785

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂OS
Molecular Mass
235.10158
Exact Mass
233.94624585
Charge
0
InChI
InChI=1S/C6H7BrN2OS/c1-3-5(4(10)2-7)11-6(8)9-3/h2H2,1H3,(H2,8,9)
InChIKey
PGFMEUCSGCDKLF-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(sc1C(=O)CBr)N
Isomeric Smiles
Nc1sc(c(n1)C)C(=O)CBr
Calculated Properties
JChem
Acid pKa
14.587578
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0290477
LogD (pH = 7.4)
1.0316259
Log P
1.0316588
Molar Refractivity
47.9552
Polarizability
17.756594
Polar Surface Area
55.98
Rotatable Bonds
2
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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