Molecule

ID:72406

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrN₂O₂S
Molecular Mass
329.21282
Exact Mass
327.98811067
Charge
0
InChI
InChI=1S/C12H13BrN2O2S/c1-4-9(13)11(17)15-12-8(5-14)6(2)10(18-12)7(3)16/h9H,4H2,1-3H3,(H,15,17)
InChIKey
KSHORDRHYLNBRZ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1sc(c(c1C#N)C)C(=O)C)Br
Isomeric Smiles
c1(c(c(c(s1)C(=O)C)C)C#N)NC(=O)C(Br)CC
Calculated Properties
JChem
Acid pKa
9.99657
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0311112
LogD (pH = 7.4)
3.030081
Log P
3.0311244
Molar Refractivity
74.891
Polarizability
27.791334
Polar Surface Area
69.96
Rotatable Bonds
4
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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