Molecule
ID:121575
General Information
Molecular Formula
C₂₂H₂₃N₃O₂
Molecular Mass
361.43692
Exact Mass
361.17902699
Charge
0
InChI
InChI=1S/C22H23N3O2/c1-16-6-5-11-25-20(16)23-21(19(15-26)22(25)27)24-12-9-18(10-13-24)14-17-7-3-2-4-8-17/h2-8,11,15,18H,9-10,12-14H2,1H3
InChIKey
HYMYUGHIQVOBAG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(nc2n(c1=O)cccc2C)N1CCC(CC1)Cc1ccccc1
Isomeric Smiles
c1(nc2n(c(=O)c1C=O)cccc2C)N1CCC(Cc2ccccc2)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.3923924
LogD (pH = 7.4)
3.39243
Log P
3.3924305
Molar Refractivity
116.827
Polarizability
39.950626
Polar Surface Area
52.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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