Molecule

ID:32248

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂O₃S
Molecular Mass
349.24398
Exact Mass
348.01432541
Charge
0
InChI
InChI=1S/C12H17BrN2O3S/c1-3-15(4-2)19(17,18)11-7-5-10(6-8-11)14-12(16)9-13/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKey
WBCGFAZQLDQWJO-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC)CC
Isomeric Smiles
S(=O)(=O)(c1ccc(NC(=O)CBr)cc1)N(CC)CC
Calculated Properties
JChem
Acid pKa
12.879692
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7007941
LogD (pH = 7.4)
1.7007927
Log P
1.7007941
Molar Refractivity
80.1062
Polarizability
30.669455
Polar Surface Area
66.48
Rotatable Bonds
5
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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