Molecule

ID:62676

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrN₃O₂S
Molecular Mass
334.23264
Exact Mass
333.01465977
Charge
0
InChI
InChI=1S/C11H16BrN3O2S/c1-18(16,17)15-4-2-9(3-5-15)6-10-7-14-11(12)8-13-10/h7-9H,2-6H2,1H3
InChIKey
LJGQYIPNOYKMEM-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc(nc1)CC1CCN(CC1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CCC(Cc2ncc(nc2)Br)CC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.04070429
LogD (pH = 7.4)
0.040706202
Log P
0.04070623
Molar Refractivity
72.9743
Polarizability
28.937391
Polar Surface Area
63.16
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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