Molecule

ID:88926

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO₃S
Molecular Mass
318.18688
Exact Mass
316.97212625
Charge
0
InChI
InChI=1S/C11H12BrNO3S/c12-9-1-3-11(4-2-9)17(15,16)13-7-5-10(14)6-8-13/h1-4H,5-8H2
InChIKey
CVRKCAXMZOAGQZ-UHFFFAOYSA-N
Canonic Smiles
O=C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
O=S(=O)(N1CCC(=O)CC1)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
18.517174
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7783446
LogD (pH = 7.4)
1.7783446
Log P
1.7783446
Molar Refractivity
68.1075
Polarizability
27.090456
Polar Surface Area
54.45
Rotatable Bonds
1
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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