Molecule

ID:36927

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃BrN₂O₃S
Molecular Mass
393.25502
Exact Mass
391.98302529
Charge
0
InChI
InChI=1S/C16H13BrN2O3S/c1-2-22-16(21)14-12(10-3-5-11(17)6-4-10)9-23-15(14)19-13(20)7-8-18/h3-6,9H,2,7H2,1H3,(H,19,20)
InChIKey
AGYOLQVZYFYBQI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(scc1c1ccc(cc1)Br)NC(=O)CC#N
Isomeric Smiles
c1(c(NC(=O)CC#N)scc1c1ccc(cc1)Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.926696
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5338187
LogD (pH = 7.4)
4.532609
Log P
4.5338345
Molar Refractivity
92.043
Polarizability
35.60576
Polar Surface Area
79.19
Rotatable Bonds
6
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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