Molecule

ID:44352

General Information
Structure
MolImage
Molecular Formula
C₇H₃BrN₂O₂S
Molecular Mass
259.07992
Exact Mass
257.90986035
Charge
0
InChI
InChI=1S/C7H3BrN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H
InChIKey
OEDLGBGVVRSXGG-UHFFFAOYSA-N
Canonic Smiles
Brc1nc2c(s1)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
c1c(cc2c(c1)nc(s2)Br)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1175227
LogD (pH = 7.4)
3.117523
Log P
3.117523
Molar Refractivity
51.074
Polarizability
20.55951
Polar Surface Area
56.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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