Molecule

ID:92060

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂O₃
Molecular Mass
273.08336
Exact Mass
271.97965416
Charge
0
InChI
InChI=1S/C9H9BrN2O3/c1-11(2)9(13)6-3-7(10)5-8(4-6)12(14)15/h3-5H,1-2H3
InChIKey
PTTSRYCEMAFIIT-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)[N+](=O)[O-])C(=O)N(C)C
Isomeric Smiles
O=C(c1cc(cc(c1)[N+](=O)[O-])Br)N(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9799749
LogD (pH = 7.4)
1.9799751
Log P
1.9799751
Molar Refractivity
59.8773
Polarizability
21.747662
Polar Surface Area
66.13
Rotatable Bonds
2
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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