Molecule

ID:92692

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO₃S
Molecular Mass
320.20276
Exact Mass
318.98777631
Charge
0
InChI
InChI=1S/C11H14BrNO3S/c1-16-10-5-4-9(12)8-11(10)17(14,15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKey
FPKQJHZVAVRUQD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1S(=O)(=O)N1CCCC1)Br
Isomeric Smiles
N1(CCCC1)S(=O)(=O)c1c(ccc(c1)Br)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0435076
LogD (pH = 7.4)
2.0435076
Log P
2.0435076
Molar Refractivity
69.6363
Polarizability
27.675184
Polar Surface Area
46.61
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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