Molecule

ID:71251

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂O₂S
Molecular Mass
315.18624
Exact Mass
313.9724606
Charge
0
InChI
InChI=1S/C11H11BrN2O2S/c1-8-11(12)9(2)14(13-8)17(15,16)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKey
ZIUFRYBNFVJNFI-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1Br)C)S(=O)(=O)c1ccccc1
Isomeric Smiles
n1(S(=O)(=O)c2ccccc2)c(c(c(n1)C)Br)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3064585
LogD (pH = 7.4)
2.3064876
Log P
2.306488
Molar Refractivity
70.1297
Polarizability
27.275427
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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