Molecule

ID:27307

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O₂
Molecular Mass
335.39964
Exact Mass
335.16337693
Charge
0
InChI
InChI=1S/C20H21N3O2/c1-12(2)25-15-7-5-14(6-8-15)19-11-17(20(24)23-21)16-10-13(3)4-9-18(16)22-19/h4-12H,21H2,1-3H3,(H,23,24)
InChIKey
VFOHERJWIHWHMD-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cc(C)cc2)c1ccc(cc1)OC(C)C
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(OC(C)C)cc1)ccc(c2)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.856103
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.8462481
LogD (pH = 7.4)
3.847261
Log P
3.8472738
Molar Refractivity
98.9778
Polarizability
40.18452
Polar Surface Area
77.24
Rotatable Bonds
4
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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