Molecule

ID:75524

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrN₂O₃
Molecular Mass
313.14722
Exact Mass
312.01095429
Charge
0
InChI
InChI=1S/C12H13BrN2O3/c13-10-6-9(7-11(8-10)15(17)18)12(16)14-4-2-1-3-5-14/h6-8H,1-5H2
InChIKey
KMSPUVJLWOBQCG-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)[N+](=O)[O-])C(=O)N1CCCCC1
Isomeric Smiles
[N+](=O)(c1cc(cc(c1)Br)C(=O)N1CCCCC1)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.830341
LogD (pH = 7.4)
2.830341
Log P
2.830341
Molar Refractivity
71.0151
Polarizability
26.461903
Polar Surface Area
63.45
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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