Molecule

ID:87604

General Information
Structure
Molecular Formula
C₈H₁₀BrNO₃S
Molecular Mass
280.1389
Exact Mass
278.95647619
Charge
0
InChI
InChI=1S/C8H10BrNO3S/c9-7-2-1-3-8(6-7)14(12,13)10-4-5-11/h1-3,6,10-11H,4-5H2
InChIKey
QRDZBHKLJOEWGW-UHFFFAOYSA-N
Canonic Smiles
OCCNS(=O)(=O)c1cccc(c1)Br
Isomeric Smiles
S(=O)(=O)(c1cccc(c1)Br)NCCO
Calculated Properties
JChem
Acid pKa
9.510539
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8815657
LogD (pH = 7.4)
0.878633
Log P
0.88160324
Molar Refractivity
57.0277
Polarizability
22.896523
Polar Surface Area
66.4
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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