Molecule

ID:74558

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇BrN₂O₂S
Molecular Mass
393.29808
Exact Mass
392.01941079
Charge
0
InChI
InChI=1S/C17H17BrN2O2S/c18-11-13-5-7-15(8-6-13)23(21,22)20-10-9-14-12-19-17-4-2-1-3-16(14)17/h1-8,12,19-20H,9-11H2
InChIKey
FHDWKBODRXIYFC-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1)S(=O)(=O)NCCc1c[nH]c2c1cccc2
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)CBr)NCCc1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
10.166123
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.687578
LogD (pH = 7.4)
3.6869276
Log P
3.6875863
Molar Refractivity
96.4171
Polarizability
38.508232
Polar Surface Area
61.96
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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