Molecule

ID:36327

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O₃
Molecular Mass
351.39904
Exact Mass
351.15829155
Charge
0
InChI
InChI=1S/C20H21N3O3/c24-19(13-23(14-20(25)26)16-6-2-1-3-7-16)21-11-10-15-12-22-18-9-5-4-8-17(15)18/h1-9,12,22H,10-11,13-14H2,(H,21,24)(H,25,26)
InChIKey
RMGPKDNBXHQROJ-UHFFFAOYSA-N
Canonic Smiles
O=C(CN(c1ccccc1)CC(=O)O)NCCc1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1cc(c2c1cccc2)CCNC(=O)CN(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.380404
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.4161937
LogD (pH = 7.4)
-0.337145
Log P
2.565886
Molar Refractivity
99.8288
Polarizability
39.030136
Polar Surface Area
85.43
Rotatable Bonds
8
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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