Molecule

ID:62718

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrN₂O₂S
Molecular Mass
347.27116
Exact Mass
346.03506086
Charge
0
InChI
InChI=1S/C13H19BrN2O2S/c1-19(17,18)16-5-2-3-11(4-6-16)7-12-8-13(14)10-15-9-12/h8-11H,2-7H2,1H3
InChIKey
UMJZHSANYPQDPN-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1)CC1CCCN(CC1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CCC(Cc2cc(Br)cnc2)CCC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6147559
LogD (pH = 7.4)
1.6233978
Log P
1.6235093
Molar Refractivity
79.3138
Polarizability
31.516964
Polar Surface Area
50.27
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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