Molecule

ID:90171

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrNO₂
Molecular Mass
294.14388
Exact Mass
293.00514063
Charge
0
InChI
InChI=1S/C13H12BrNO2/c1-16-12-4-2-10(3-5-12)9-17-13-6-11(14)7-15-8-13/h2-8H,9H2,1H3
InChIKey
MWACELUBXQATRJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)COc1cncc(c1)Br
Isomeric Smiles
n1cc(cc(c1)Br)OCc1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9320447
LogD (pH = 7.4)
2.9334388
Log P
2.9334567
Molar Refractivity
69.0629
Polarizability
26.826807
Polar Surface Area
31.35
Rotatable Bonds
4
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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