Molecule

ID:90123

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrN₂O₂
Molecular Mass
307.14264
Exact Mass
306.0003896
Charge
0
InChI
InChI=1S/C13H11BrN2O2/c14-11-6-7-12(13(8-11)16(17)18)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2
InChIKey
RIKPCPQNHLTPHL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)[N+](=O)[O-])NCc1ccccc1
Isomeric Smiles
Brc1ccc(c(c1)[N+](=O)[O-])NCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.84225
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.529234
LogD (pH = 7.4)
4.529234
Log P
4.529234
Molar Refractivity
75.8119
Polarizability
27.556
Polar Surface Area
57.85
Rotatable Bonds
4
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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