Molecule

ID:101021

General Information
Structure
Molecular Formula
C₁₁H₉BrN₂O
Molecular Mass
265.10596
Exact Mass
263.98982492
Charge
0
InChI
InChI=1S/C11H9BrN2O/c12-8-1-4-10(5-2-8)15-11-6-3-9(13)7-14-11/h1-7H,13H2
InChIKey
BQTGEPHGOSFJKZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)Oc1ccc(cn1)N
Isomeric Smiles
n1c(Oc2ccc(Br)cc2)ccc(c1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.789831
LogD (pH = 7.4)
2.7901409
Log P
2.7901447
Molar Refractivity
62.7786
Polarizability
23.671133
Polar Surface Area
48.14
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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