Molecule

ID:89986

General Information
Structure
Molecular Formula
C₉H₁₂BrNO₂S
Molecular Mass
278.16608
Exact Mass
276.97721163
Charge
0
InChI
InChI=1S/C9H12BrNO2S/c1-7(2)11-14(12,13)9-5-3-4-8(10)6-9/h3-7,11H,1-2H3
InChIKey
YEZCGZSKQXNVDX-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1cccc(c1)Br)C
Isomeric Smiles
Brc1cccc(c1)S(=O)(=O)NC(C)C
Calculated Properties
JChem
Acid pKa
9.509192
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3450506
LogD (pH = 7.4)
2.342109
Log P
2.3450882
Molar Refractivity
59.9028
Polarizability
23.996468
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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