Molecule
ID:74577
General Information
Molecular Formula
C₂₁H₁₉N₃O₂
Molecular Mass
345.39446
Exact Mass
345.14772686
Charge
0
InChI
InChI=1S/C21H19N3O2/c1-14-19(20(24-26-14)15-7-3-2-4-8-15)21(25)22-12-11-16-13-23-18-10-6-5-9-17(16)18/h2-10,13,23H,11-12H2,1H3,(H,22,25)
InChIKey
PYUCKKYNWRPHDN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(C)onc1c1ccccc1)NCCc1c[nH]c2c1cccc2
Isomeric Smiles
n1c(c2ccccc2)c(c(o1)C)C(=O)NCCc1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
13.854089
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.75664
LogD (pH = 7.4)
3.7566407
Log P
3.756641
Molar Refractivity
101.8431
Polarizability
40.389942
Polar Surface Area
70.92
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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