Molecule

ID:80928

General Information
Structure
Molecular Formula
C₁₇H₁₅BrN₂O₂
Molecular Mass
359.2172
Exact Mass
358.03168973
Charge
0
InChI
InChI=1S/C17H15BrN2O2/c1-22-16-9-7-14(8-10-16)17(21)20-19-12-15(18)11-13-5-3-2-4-6-13/h2-12H,1H3,(H,20,21)
InChIKey
XHTVKVGNIDHJQF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)N/N=C/C(=C/c1ccccc1)/Br
Isomeric Smiles
N(=C\C(=C\c1ccccc1)\Br)/NC(=O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
10.689026
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6508381
LogD (pH = 7.4)
3.6506479
Log P
3.6508455
Molar Refractivity
91.8005
Polarizability
34.007683
Polar Surface Area
50.69
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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