Molecule
ID:80148
General Information
Molecular Formula
C₂₁H₁₇BrN₂O₂
Molecular Mass
409.27588
Exact Mass
408.04733979
Charge
0
InChI
InChI=1S/C21H16N2O2.BrH/c22-21(25)16-5-3-9-23(12-16)13-20(24)15-7-8-19-17(11-15)10-14-4-1-2-6-18(14)19;/h1-9,11-12H,10,13H2,(H-,22,25);1H
InChIKey
CXBXLFNFEYEWBE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc2c(c1)Cc1c2cccc1)C[n+]1cccc(c1)C(=O)N.[Br-]
Isomeric Smiles
[n+]1(cccc(c1)C(=O)N)CC(=O)c1cc2c(cc1)c1ccccc1C2.[Br-]
Calculated Properties
JChem
Acid pKa
11.721531
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3391585
LogD (pH = 7.4)
-1.3391403
Log P
-1.3391588
Molar Refractivity
97.852
Polarizability
37.826885
Polar Surface Area
64.04
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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