Molecule

ID:22119

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO₂S
Molecular Mass
250.11292
Exact Mass
248.9459115
Charge
0
InChI
InChI=1S/C7H8BrNO2S/c1-12(10,11)5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
InChIKey
VWPWDTCETLARFC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1N)S(=O)(=O)C
Isomeric Smiles
c1c(cc(c(c1)Br)N)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.691137
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7533531
LogD (pH = 7.4)
0.75338066
Log P
0.753381
Molar Refractivity
52.3848
Polarizability
20.391666
Polar Surface Area
60.16
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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