Molecule

ID:54241

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂O₂S
Molecular Mass
301.15966
Exact Mass
299.95681054
Charge
0
InChI
InChI=1S/C10H8N2O2S.BrH/c1-7-11-10(6-15-7)8-3-2-4-9(5-8)12(13)14;/h2-6H,1H3;1H
InChIKey
OTYBHGPYYHKGRH-UHFFFAOYSA-N
Canonic Smiles
Cc1scc(n1)c1cccc(c1)[N+](=O)[O-].Br
Isomeric Smiles
n1c(scc1c1cccc(c1)[N+](=O)[O-])C.Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7277007
LogD (pH = 7.4)
2.7281573
Log P
2.7281632
Molar Refractivity
57.796
Polarizability
22.670872
Polar Surface Area
58.71
Rotatable Bonds
2
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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