Molecule

ID:67802

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrNO
Molecular Mass
278.14448
Exact Mass
277.01022601
Charge
0
InChI
InChI=1S/C13H12BrNO/c1-10-12(14)7-8-13(15-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKey
RBXCAMWLXQQRPW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1C)OCc1ccccc1
Isomeric Smiles
c1(ccc(c(n1)C)Br)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.816819
LogD (pH = 7.4)
3.816954
Log P
3.8169556
Molar Refractivity
67.5047
Polarizability
26.032417
Polar Surface Area
22.12
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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