Molecule

ID:57713

General Information
Structure
Molecular Formula
C₉H₆BrNO₃S
Molecular Mass
288.11784
Exact Mass
286.92517606
Charge
0
InChI
InChI=1S/C9H6BrNO3S/c10-5-1-2-6-7(3-5)15-9(14)11(6)4-8(12)13/h1-3H,4H2,(H,12,13)
InChIKey
DVRQIWFOAHDBIX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(=O)sc2c1ccc(c2)Br
Isomeric Smiles
n1(c(=O)sc2c1ccc(c2)Br)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.5856042
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7202825
LogD (pH = 7.4)
-1.4071889
Log P
2.1003165
Molar Refractivity
59.5308
Polarizability
22.936947
Polar Surface Area
57.61
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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