Molecule

ID:32405

General Information
Structure
Molecular Formula
C₂₁H₁₉BrN₂O₂
Molecular Mass
411.29176
Exact Mass
410.06298986
Charge
0
InChI
InChI=1S/C21H19BrN2O2/c1-2-24(19-9-5-7-15-6-3-4-8-18(15)19)21(26)16-10-12-17(13-11-16)23-20(25)14-22/h3-13H,2,14H2,1H3,(H,23,25)
InChIKey
LUHDXKAAKHLBCT-UHFFFAOYSA-N
Canonic Smiles
CCN(c1cccc2c1cccc2)C(=O)c1ccc(cc1)NC(=O)CBr
Isomeric Smiles
N(C(=O)c1ccc(NC(=O)CBr)cc1)(c1c2c(ccc1)cccc2)CC
Calculated Properties
JChem
Acid pKa
13.056064
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.236031
LogD (pH = 7.4)
4.23603
Log P
4.236031
Molar Refractivity
108.5059
Polarizability
41.56679
Polar Surface Area
49.41
Rotatable Bonds
5
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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