Molecule

ID:57772

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrN₂O₄S
Molecular Mass
375.2382
Exact Mass
373.99358997
Charge
0
InChI
InChI=1S/C13H15BrN2O4S/c1-9(14)13(17)20-8-4-7-15-12-10-5-2-3-6-11(10)21(18,19)16-12/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16)
InChIKey
YHOQLIPZGXDHJO-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)OCCCNC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)NCCCOC(=O)C(Br)C
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4465289
LogD (pH = 7.4)
1.4467317
Log P
1.4467342
Molar Refractivity
81.6879
Polarizability
32.142776
Polar Surface Area
84.83
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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