Molecule

ID:62620

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BrN₂O₂S
Molecular Mass
319.218
Exact Mass
318.00376073
Charge
0
InChI
InChI=1S/C11H15BrN2O2S/c1-17(15,16)14-7-3-4-9(8-14)10-5-2-6-11(12)13-10/h2,5-6,9H,3-4,7-8H2,1H3
InChIKey
SWSYGNXWXYJDEF-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)C1CCCN(C1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CC(c2nc(Br)ccc2)CCC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2256762
LogD (pH = 7.4)
1.2256845
Log P
1.2256846
Molar Refractivity
70.4021
Polarizability
28.003515
Polar Surface Area
50.27
Rotatable Bonds
1
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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