Molecule

ID:32243

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅BrN₂O₃S
Molecular Mass
395.2709
Exact Mass
393.99867535
Charge
0
InChI
InChI=1S/C16H15BrN2O3S/c17-11-16(20)18-13-5-7-14(8-6-13)23(21,22)19-10-9-12-3-1-2-4-15(12)19/h1-8H,9-11H2,(H,18,20)
InChIKey
FRSCCJDUCSPOEF-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCc2c1cccc2
Isomeric Smiles
S(=O)(=O)(N1c2c(CC1)cccc2)c1ccc(NC(=O)CBr)cc1
Calculated Properties
JChem
Acid pKa
12.868495
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.685025
LogD (pH = 7.4)
2.6850238
Log P
2.6850252
Molar Refractivity
93.6962
Polarizability
35.765965
Polar Surface Area
66.48
Rotatable Bonds
3
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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