Molecule

ID:36285

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃N₃O₄
Molecular Mass
381.42502
Exact Mass
381.16885623
Charge
0
InChI
InChI=1S/C21H23N3O4/c1-28-17-8-6-16(7-9-17)24(14-21(26)27)13-20(25)22-11-10-15-12-23-19-5-3-2-4-18(15)19/h2-9,12,23H,10-11,13-14H2,1H3,(H,22,25)(H,26,27)
InChIKey
VNNUZACGEINLBI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)O)CC(=O)NCCc1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1cc(c2c1cccc2)CCNC(=O)CN(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
4.1440964
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.036486
LogD (pH = 7.4)
-0.6624887
Log P
2.4082148
Molar Refractivity
106.292
Polarizability
41.54437
Polar Surface Area
94.66
Rotatable Bonds
9
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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