Molecule

ID:136629

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrN₂O₂
Molecular Mass
307.14264
Exact Mass
306.0003896
Charge
0
InChI
InChI=1S/C13H11BrN2O2/c14-13-12(7-6-11(16-13)8-15-17)18-9-10-4-2-1-3-5-10/h1-8,17H,9H2
InChIKey
PBYXJLWMHLTXTB-UHFFFAOYSA-N
Canonic Smiles
O/N=C/c1ccc(c(n1)Br)OCc1ccccc1
Isomeric Smiles
c1ccc(cc1)COc1ccc(nc1Br)/C=N/O
Calculated Properties
JChem
Acid pKa
8.243163
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.6923902
LogD (pH = 7.4)
3.635201
Log P
3.693175
Molar Refractivity
73.4624
Polarizability
27.647821
Polar Surface Area
54.71
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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