Molecule

ID:102469

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O₆
Molecular Mass
399.39724
Exact Mass
399.14303541
Charge
0
InChI
InChI=1S/C20H21N3O6/c24-18(7-4-8-19(25)26)22-17(13-14-5-2-1-3-6-14)20(27)21-15-9-11-16(12-10-15)23(28)29/h1-3,5-6,9-12,17H,4,7-8,13H2,(H,21,27)(H,22,24)(H,25,26)/t17-/m0/s1
InChIKey
LFZGBNATHRHOKZ-KRWDZBQOSA-N
Canonic Smiles
O=C(N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)CCCC(=O)O
Isomeric Smiles
OC(=O)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.008139
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.0385069
LogD (pH = 7.4)
-0.6142168
Log P
2.5401793
Molar Refractivity
105.6564
Polarizability
39.514893
Polar Surface Area
141.32
Rotatable Bonds
10
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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