Molecule

ID:45917

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁Br₂NO
Molecular Mass
357.04054
Exact Mass
354.92073798
Charge
0
InChI
InChI=1S/C13H11Br2NO/c14-9-2-3-11-8(5-9)1-4-12(13(11)15)17-10-6-16-7-10/h1-5,10,16H,6-7H2
InChIKey
BGGSBCLNPCJKGD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccc(c2Br)OC1CNC1
Isomeric Smiles
c1(c2c(cc(cc2)Br)ccc1OC1CNC1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0418552
LogD (pH = 7.4)
2.705742
Log P
3.8663952
Molar Refractivity
74.6426
Polarizability
30.3634
Polar Surface Area
21.26
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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