Molecule

ID:44485

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂O₂S₂
Molecular Mass
333.22466
Exact Mass
331.92888154
Charge
0
InChI
InChI=1S/C10H9BrN2O2S2/c1-17(14,15)9-8(13-10(12)16-9)6-2-4-7(11)5-3-6/h2-5H,1H3,(H2,12,13)
InChIKey
VPCJEZJIASXALE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1nc(sc1S(=O)(=O)C)N
Isomeric Smiles
c1(sc(nc1c1ccc(cc1)Br)N)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
14.647067
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2954776
LogD (pH = 7.4)
2.2954953
Log P
2.2954955
Molar Refractivity
70.9906
Polarizability
29.056221
Polar Surface Area
73.05
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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