Molecule

ID:23661

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃N₃O₅
Molecular Mass
409.43512
Exact Mass
409.16377085
Charge
0
InChI
InChI=1S/C22H23N3O5/c1-22(2,3)16-8-4-14(5-9-16)20(29)23-17-10-6-15(7-11-17)21(30)25-24-18(26)12-13-19(27)28/h4-13H,1-3H3,(H,23,29)(H,24,26)(H,25,30)(H,27,28)/b13-12+
InChIKey
YXBHMEMVPXRPTM-OUKQBFOZSA-N
Canonic Smiles
O=C(NNC(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)C(C)(C)C)/C=C/C(=O)O
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)NNC(=O)/C=C/C(=O)O)cc1)c1ccc(C(C)(C)C)cc1
Calculated Properties
JChem
Acid pKa
3.155135
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.73445135
LogD (pH = 7.4)
-0.4017654
Log P
3.0538092
Molar Refractivity
114.165
Polarizability
41.93713
Polar Surface Area
124.6
Rotatable Bonds
7
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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