Molecule

ID:13862

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃N₃O₂
Molecular Mass
361.43692
Exact Mass
361.17902699
Charge
0
InChI
InChI=1S/C22H23N3O2/c1-22(2)12-14-7-3-4-9-17(14)20(25-22)24-19(21(26)27)11-15-13-23-18-10-6-5-8-16(15)18/h3-10,13,19,23H,11-12H2,1-2H3,(H,24,25)(H,26,27)
InChIKey
VYWADWPICLYLCL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1c[nH]c2c1cccc2)NC1=NC(C)(C)Cc2c1cccc2
Isomeric Smiles
c12C(=NC(Cc1cccc2)(C)C)NC(Cc1c2c([nH]c1)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0942738
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.2884166
LogD (pH = 7.4)
2.2600849
Log P
2.2885349
Molar Refractivity
105.6375
Polarizability
41.42397
Polar Surface Area
77.48
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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