Molecule

ID:83076

General Information
Structure
Molecular Formula
C₆H₆BrN₃O₄S
Molecular Mass
296.09854
Exact Mass
294.92623869
Charge
0
InChI
InChI=1S/C6H6BrN3O4S/c1-2-8-6-4(10(13)14)3(9(11)12)5(7)15-6/h8H,2H2,1H3
InChIKey
RKMTTZCMSYZLQW-UHFFFAOYSA-N
Canonic Smiles
CCNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Br
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCC
Calculated Properties
JChem
Acid pKa
14.055845
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.2139869
LogD (pH = 7.4)
3.2139866
Log P
3.2139869
Molar Refractivity
58.6982
Polarizability
21.06518
Polar Surface Area
103.67
Rotatable Bonds
4
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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