Molecule

ID:89959

General Information
Structure
Molecular Formula
C₉H₁₀BrNO₂S
Molecular Mass
276.1502
Exact Mass
274.96156157
Charge
0
InChI
InChI=1S/C9H10BrNO2S/c10-7-1-5-9(6-2-7)14(12,13)11-8-3-4-8/h1-2,5-6,8,11H,3-4H2
InChIKey
NSAVNBOCCCUKQS-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)NC1CC1
Isomeric Smiles
Brc1ccc(cc1)S(=O)(=O)NC1CC1
Calculated Properties
JChem
Acid pKa
9.612775
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.03724
LogD (pH = 7.4)
2.0349205
Log P
2.0372698
Molar Refractivity
57.9466
Polarizability
23.300337
Polar Surface Area
46.17
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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