Molecule

ID:129752

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀N₄O₄
Molecular Mass
414.498
Exact Mass
414.22670546
Charge
0
InChI
InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/t15-,17-/m0/s1
InChIKey
SIIRBDOFKDACOK-RDJZCZTQSA-N
Canonic Smiles
CC(C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C
Isomeric Smiles
O=C1N[C@H](C(=O)N(/C(=C/c2ccccc2)/C(=O)NCC(=O)N(C)[C@H]1C)C)CC(C)C
Calculated Properties
JChem
Acid pKa
11.282122
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5455764
LogD (pH = 7.4)
0.5455305
Log P
0.54558104
Molar Refractivity
114.3502
Polarizability
43.752758
Polar Surface Area
98.82
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
References
Bioactivity
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