Molecule

ID:27239

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O
Molecular Mass
319.40024
Exact Mass
319.16846231
Charge
0
InChI
InChI=1S/C20H21N3O/c1-20(2,3)14-10-8-13(9-11-14)18-12-16(19(24)23-21)15-6-4-5-7-17(15)22-18/h4-12H,21H2,1-3H3,(H,23,24)
InChIKey
CWMDJPHKLUJZFH-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
c1(cc(nc2c1cccc2)c1ccc(C(C)(C)C)cc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.738385
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.2622604
LogD (pH = 7.4)
4.263185
Log P
4.263197
Molar Refractivity
96.9719
Polarizability
39.56608
Polar Surface Area
68.01
Rotatable Bonds
3
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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