Molecule

ID:79197

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrNO₆S₂
Molecular Mass
420.2556
Exact Mass
418.91329105
Charge
0
InChI
InChI=1S/C13H10BrNO6S2/c14-13(15(18)19,7-20-11(16)9-3-1-5-22-9)8-21-12(17)10-4-2-6-23-10/h1-6H,7-8H2
InChIKey
RZPPNOFRQWVDSY-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)C(COC(=O)c1cccs1)(COC(=O)c1cccs1)Br
Isomeric Smiles
[N+](=O)(C(COC(=O)c1cccs1)(COC(=O)c1cccs1)Br)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.702138
LogD (pH = 7.4)
4.702138
Log P
4.702138
Molar Refractivity
86.0877
Polarizability
33.111595
Polar Surface Area
98.42
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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