Molecule

ID:44361

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅BrN₂O₂S
Molecular Mass
367.2608
Exact Mass
366.00376073
Charge
0
InChI
InChI=1S/C15H15BrN2O2S/c16-12-3-1-10(2-4-12)13-9-21-15(17-13)18-7-5-11(6-8-18)14(19)20/h1-4,9,11H,5-8H2,(H,19,20)
InChIKey
ZLJCOCPMGGSXRR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1scc(n1)c1ccc(cc1)Br
Isomeric Smiles
c1(nc(cs1)c1ccc(cc1)Br)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.7026305
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4346
LogD (pH = 7.4)
1.6573243
Log P
4.2992716
Molar Refractivity
85.9372
Polarizability
33.801903
Polar Surface Area
53.43
Rotatable Bonds
3
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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