Molecule

ID:81088

General Information
Structure
MolImage
Molecular Formula
C₄Br₂N₂O₄S
Molecular Mass
331.9268
Exact Mass
329.79455149
Charge
0
InChI
InChI=1S/C4Br2N2O4S/c5-3-1(7(9)10)2(8(11)12)4(6)13-3
InChIKey
AHGHPBPARMANQD-UHFFFAOYSA-N
Canonic Smiles
Brc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Br
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.5031533
LogD (pH = 7.4)
3.5031533
Log P
3.5031533
Molar Refractivity
49.3702
Polarizability
19.668863
Polar Surface Area
86.28
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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