Molecule

ID:75596

General Information
Structure
Molecular Formula
C₁₁H₁₁BrN₂O₂S
Molecular Mass
315.18624
Exact Mass
313.9724606
Charge
0
InChI
InChI=1S/C11H11BrN2O2S/c1-8-7-9(2)14(13-8)17(15,16)11-6-4-3-5-10(11)12/h3-7H,1-2H3
InChIKey
KTXKALHPMLHRGM-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(n(n1)S(=O)(=O)c1ccccc1Br)C
Isomeric Smiles
n1c(cc(n1S(=O)(=O)c1ccccc1Br)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3063707
LogD (pH = 7.4)
2.3064864
Log P
2.306488
Molar Refractivity
70.1297
Polarizability
27.269117
Polar Surface Area
51.96
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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