Molecule

ID:32568

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O₂S
Molecular Mass
327.19694
Exact Mass
325.9724606
Charge
0
InChI
InChI=1S/C12H11BrN2O2S/c1-2-17-12(16)10-9(7-13)15-11(18-10)8-5-3-4-6-14-8/h3-6H,2,7H2,1H3
InChIKey
RNJKUHUGSBTCRJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1CBr)c1ccccn1
Isomeric Smiles
s1c(nc(c1C(=O)OCC)CBr)c1ccccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1719182
LogD (pH = 7.4)
3.1719203
Log P
3.1719203
Molar Refractivity
82.7253
Polarizability
28.41274
Polar Surface Area
52.08
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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