Molecule
ID:84593
General Information
Molecular Formula
C₂₁H₂₃BrN₂O₂
Molecular Mass
415.32352
Exact Mass
414.09428999
Charge
0
InChI
InChI=1S/C21H23BrN2O2/c1-14(25)23-17-7-9-18(10-8-17)26-19-11-16-13-24(21(19)20(16)22)12-15-5-3-2-4-6-15/h2-10,16,19-21H,11-13H2,1H3,(H,23,25)
InChIKey
VXNDOXHKVDFNME-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)OC1CC2C(C1N(C2)Cc1ccccc1)Br
Isomeric Smiles
N1(C2C(Oc3ccc(cc3)NC(=O)C)CC(C1)C2Br)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
14.962446
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4268309
LogD (pH = 7.4)
3.161336
Log P
3.7199144
Molar Refractivity
106.9345
Polarizability
41.041706
Polar Surface Area
41.57
Rotatable Bonds
5
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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