Molecule

ID:90116

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrN₂O₂
Molecular Mass
271.11054
Exact Mass
270.0003896
Charge
0
InChI
InChI=1S/C10H11BrN2O2/c11-8-1-2-9(12-7-8)10(14)13-3-5-15-6-4-13/h1-2,7H,3-6H2
InChIKey
WTHVKZJDIPQZNG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C(=O)N1CCOCC1
Isomeric Smiles
N1(C(=O)c2ncc(cc2)Br)CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.989668
LogD (pH = 7.4)
0.9896683
Log P
0.9896683
Molar Refractivity
59.0982
Polarizability
22.550991
Polar Surface Area
42.43
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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