Molecule

ID:27247

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O₂
Molecular Mass
335.39964
Exact Mass
335.16337693
Charge
0
InChI
InChI=1S/C20H21N3O2/c1-13(2)12-25-15-9-7-14(8-10-15)19-11-17(20(24)23-21)16-5-3-4-6-18(16)22-19/h3-11,13H,12,21H2,1-2H3,(H,23,24)
InChIKey
YFOTXSRFOIERNW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)OCC(C)C
Isomeric Smiles
c1(cc(nc2c1cccc2)c1ccc(OCC(C)C)cc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.741213
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.8038163
LogD (pH = 7.4)
3.8047607
Log P
3.8047726
Molar Refractivity
98.5134
Polarizability
40.267467
Polar Surface Area
77.24
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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