Molecule

ID:62644

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrN₂O₂S
Molecular Mass
347.27116
Exact Mass
346.03506086
Charge
0
InChI
InChI=1S/C13H19BrN2O2S/c1-8-10(14)19-11(15-8)9-6-5-7-16(9)12(17)18-13(2,3)4/h9H,5-7H2,1-4H3
InChIKey
JFINFYUCNBCOCQ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC1c1nc(c(s1)Br)C)OC(C)(C)C
Isomeric Smiles
c1(sc(c(n1)C)Br)C1N(C(=O)OC(C)(C)C)CCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2306087
LogD (pH = 7.4)
3.2306194
Log P
3.2306194
Molar Refractivity
77.497
Polarizability
30.582159
Polar Surface Area
42.43
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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