Molecule

ID:57766

General Information
Structure
Molecular Formula
C₁₇H₁₅BrN₂O₄S
Molecular Mass
423.281
Exact Mass
421.99358997
Charge
0
InChI
InChI=1S/C17H15BrN2O4S/c1-2-14(18)17(21)24-12-7-5-6-11(10-12)19-16-13-8-3-4-9-15(13)25(22,23)20-16/h3-10,14H,2H2,1H3,(H,19,20)
InChIKey
PUDRIIZYJKLZNT-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Oc1cccc(c1)NC1=NS(=O)(=O)c2c1cccc2)Br
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)Nc1cc(OC(=O)C(Br)CC)ccc1
Calculated Properties
JChem
Acid pKa
16.182764
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.6719792
LogD (pH = 7.4)
3.6720026
Log P
3.6720028
Molar Refractivity
98.5935
Polarizability
37.91781
Polar Surface Area
84.83
Rotatable Bonds
5
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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