Molecule

ID:89968

General Information
Structure
Molecular Formula
C₁₀H₁₄BrNO₂S
Molecular Mass
292.19266
Exact Mass
290.99286169
Charge
0
InChI
InChI=1S/C10H14BrNO2S/c1-10(2,3)12-15(13,14)9-6-4-8(11)5-7-9/h4-7,12H,1-3H3
InChIKey
NHMNSUKZJWPIQA-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1ccc(cc1)Br)(C)C
Isomeric Smiles
Brc1ccc(cc1)S(=O)(=O)NC(C)(C)C
Calculated Properties
JChem
Acid pKa
9.605097
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6256347
LogD (pH = 7.4)
2.6232738
Log P
2.625665
Molar Refractivity
64.541
Polarizability
25.809753
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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