Molecule

ID:83113

General Information
Structure
Molecular Formula
C₁₂H₁₁BrN₂O₂S
Molecular Mass
327.19694
Exact Mass
325.9724606
Charge
0
InChI
InChI=1S/C12H11N2O2S.BrH/c15-14(16)10-4-1-3-9(7-10)11-8-17-12-5-2-6-13(11)12;/h1,3-4,7-8H,2,5-6H2;1H/q+1;/p-1
InChIKey
DJZAJCZAOJEIEH-UHFFFAOYSA-M
Canonic Smiles
[O-][N+](=O)c1cccc(c1)c1csc2[n+]1CCC2.[Br-]
Isomeric Smiles
[n+]12c(scc1c1cc(ccc1)[N+](=O)[O-])CCC2.[Br-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-1.5429149
LogD (pH = 7.4)
-1.5429149
Log P
-1.5429149
Molar Refractivity
76.6497
Polarizability
25.806013
Polar Surface Area
49.7
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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