Molecule

ID:75437

General Information
Structure
Molecular Formula
C₁₁H₁₁BrN₂O₂
Molecular Mass
283.12124
Exact Mass
282.0003896
Charge
0
InChI
InChI=1S/C11H11BrN2O2/c1-3-16-11(15)9-6-14-5-7(2)4-8(12)10(14)13-9/h4-6H,3H2,1-2H3
InChIKey
XSSOLJXZDJFTRQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cn2c(n1)c(Br)cc(c2)C
Isomeric Smiles
n1c2n(cc(cc2Br)C)cc1C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5838857
LogD (pH = 7.4)
2.5878084
Log P
2.5878587
Molar Refractivity
65.0023
Polarizability
24.223427
Polar Surface Area
43.6
Rotatable Bonds
3
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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