Molecule

ID:27232

General Information
Structure
Molecular Formula
C₂₀H₂₁N₃O
Molecular Mass
319.40024
Exact Mass
319.16846231
Charge
0
InChI
InChI=1S/C20H21N3O/c1-13(2)11-14-7-9-15(10-8-14)19-12-17(20(24)23-21)16-5-3-4-6-18(16)22-19/h3-10,12-13H,11,21H2,1-2H3,(H,23,24)
InChIKey
VODWIAKQPAXIIL-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)CC(C)C
Isomeric Smiles
c1(cc(nc2c1cccc2)c1ccc(cc1)CC(C)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.738737
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.4067793
LogD (pH = 7.4)
4.4077067
Log P
4.4077187
Molar Refractivity
97.0978
Polarizability
39.56731
Polar Surface Area
68.01
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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