Molecule

ID:25323

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀BrNO₂S
Molecular Mass
348.2144
Exact Mass
346.96156157
Charge
0
InChI
InChI=1S/C15H10BrNO2S/c1-8-2-5-14(20-8)13-7-11(15(18)19)10-6-9(16)3-4-12(10)17-13/h2-7H,1H3,(H,18,19)
InChIKey
CLZOZMVUPORLTR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cc(n2)c1ccc(s1)C)C(=O)O
Isomeric Smiles
c1(c2c(nc(c3sc(cc3)C)c1)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5530217
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0725327
LogD (pH = 7.4)
1.6544106
Log P
5.0133204
Molar Refractivity
81.5687
Polarizability
33.339016
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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