Molecule

ID:32224

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇BrN₂O₃S
Molecular Mass
397.28678
Exact Mass
396.01432541
Charge
0
InChI
InChI=1S/C16H17BrN2O3S/c1-19(12-13-5-3-2-4-6-13)23(21,22)15-9-7-14(8-10-15)18-16(20)11-17/h2-10H,11-12H2,1H3,(H,18,20)
InChIKey
GAUNBRXAYXVGIB-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C
Isomeric Smiles
S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)CBr)cc1
Calculated Properties
JChem
Acid pKa
12.879377
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7116513
LogD (pH = 7.4)
2.71165
Log P
2.7116513
Molar Refractivity
95.2216
Polarizability
36.478172
Polar Surface Area
66.48
Rotatable Bonds
5
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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