Molecule

ID:81089

General Information
Structure
Molecular Formula
C₈H₈BrN₃O₅S
Molecular Mass
338.13522
Exact Mass
336.93680337
Charge
0
InChI
InChI=1S/C8H8BrN3O5S/c9-7-5(11(13)14)6(12(15)16)8(18-7)10-1-3-17-4-2-10/h1-4H2
InChIKey
PGWRTFXJMSGSFF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(sc(c1[N+](=O)[O-])Br)N1CCOCC1
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])N1CCOCC1
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.623944
LogD (pH = 7.4)
2.623944
Log P
2.623944
Molar Refractivity
67.2589
Polarizability
24.739729
Polar Surface Area
104.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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