Molecule

ID:102820

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O₄
Molecular Mass
367.39844
Exact Mass
367.15320617
Charge
0
InChI
InChI=1S/C20H21N3O4/c21-16(10-13-11-22-17-4-2-1-3-15(13)17)19(25)23-18(20(26)27)9-12-5-7-14(24)8-6-12/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)
InChIKey
TYYLDKGBCJGJGW-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)CC(C(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N
Isomeric Smiles
NC(Cc1c[nH]c2c1cccc2)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5575783
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-0.272372
LogD (pH = 7.4)
-0.36968338
Log P
-0.27273288
Molar Refractivity
100.1001
Polarizability
40.017567
Polar Surface Area
128.44
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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