Molecule

ID:22053

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrNO₂S
Molecular Mass
264.1395
Exact Mass
262.96156157
Charge
0
InChI
InChI=1S/C8H10BrNO2S/c1-2-13(11,12)6-3-4-7(9)8(10)5-6/h3-5H,2,10H2,1H3
InChIKey
AOINGNOVTNXNIX-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(c(c1)N)Br
Isomeric Smiles
c1c(cc(c(c1)Br)N)S(=O)(=O)CC
Calculated Properties
JChem
Acid pKa
19.897547
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2623475
LogD (pH = 7.4)
1.2623779
Log P
1.2623782
Molar Refractivity
57.0504
Polarizability
22.196335
Polar Surface Area
60.16
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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