Molecule

ID:116017

General Information
Structure
Molecular Formula
C₁₂H₁₁BrN₂O₂S
Molecular Mass
327.19694
Exact Mass
325.9724606
Charge
0
InChI
InChI=1S/C12H11BrN2O2S/c1-6-2-8(13)3-9-10(6)14-12(18-9)15-4-7(5-15)11(16)17/h2-3,7H,4-5H2,1H3,(H,16,17)
InChIKey
AXJDZPUGXDBEQD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C1)c1sc2c(n1)c(C)cc(c2)Br
Isomeric Smiles
c1(nc2c(s1)cc(cc2C)Br)N1CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0334334
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1413763
LogD (pH = 7.4)
0.506499
Log P
3.4303606
Molar Refractivity
72.5665
Polarizability
28.532103
Polar Surface Area
53.43
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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