Molecule

ID:83075

General Information
Structure
Molecular Formula
C₅H₄BrN₃O₄S
Molecular Mass
282.07196
Exact Mass
280.91058862
Charge
0
InChI
InChI=1S/C5H4BrN3O4S/c1-7-5-3(9(12)13)2(8(10)11)4(6)14-5/h7H,1H3
InChIKey
ZFLJGBULUWBXDP-UHFFFAOYSA-N
Canonic Smiles
CNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Br
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NC
Calculated Properties
JChem
Acid pKa
14.439634
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.857179
LogD (pH = 7.4)
2.8571787
Log P
2.857179
Molar Refractivity
53.9496
Polarizability
19.303902
Polar Surface Area
103.67
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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