Molecule
ID:44423
General Information
Molecular Formula
C₂₂H₂₂N₂O₄
Molecular Mass
378.42108
Exact Mass
378.15795719
Charge
0
InChI
InChI=1S/C22H22N2O4/c1-28-17(25)12-16-18-19(20(23-16)15-10-6-3-7-11-15)22(27)24(21(18)26)13-14-8-4-2-5-9-14/h2-11,16,18-20,23H,12-13H2,1H3
InChIKey
WKDOKAJMYXLYHS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC1NC(C2C1C(=O)N(C2=O)Cc1ccccc1)c1ccccc1
Isomeric Smiles
N1(C(=O)C2C(C1=O)C(NC2c1ccccc1)CC(=O)OC)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
16.960016
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.92305523
LogD (pH = 7.4)
0.65304524
Log P
2.028281
Molar Refractivity
102.166
Polarizability
40.451763
Polar Surface Area
75.71
Rotatable Bonds
6
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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