Molecule

ID:50030

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O
Molecular Mass
279.13254
Exact Mass
278.00547498
Charge
0
InChI
InChI=1S/C12H11BrN2O/c1-16-11-5-3-10(4-6-11)15-12-7-2-9(13)8-14-12/h2-8H,1H3,(H,14,15)
InChIKey
AHCLHCMULYNNTP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Nc1ccc(cn1)Br
Isomeric Smiles
n1c(Nc2ccc(cc2)OC)ccc(c1)Br
Calculated Properties
JChem
Acid pKa
17.347166
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.395589
LogD (pH = 7.4)
3.400969
Log P
3.4010382
Molar Refractivity
66.7868
Polarizability
25.437992
Polar Surface Area
34.15
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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