Molecule

ID:115347

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀BrNO₃S₂
Molecular Mass
396.2788
Exact Mass
394.92854719
Charge
0
InChI
InChI=1S/C15H10BrNO3S2/c16-10-3-1-2-9(6-10)12-8-22-15(17-12)21-7-11-4-5-13(20-11)14(18)19/h1-6,8H,7H2,(H,18,19)
InChIKey
GAQFXPOEVPGKFY-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1csc(n1)SCc1ccc(o1)C(=O)O
Isomeric Smiles
n1c(scc1c1cc(Br)ccc1)SCc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.116258
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.492208
LogD (pH = 7.4)
1.3897089
Log P
4.8489523
Molar Refractivity
90.226
Polarizability
35.585976
Polar Surface Area
63.33
Rotatable Bonds
5
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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