Molecule

ID:131164

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₆
Molecular Mass
351.35444
Exact Mass
351.14303541
Charge
0
InChI
InChI=1S/C16H21N3O6/c17-11(6-7-14(21)22)15(23)18-9-13(20)19-12(16(24)25)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)
InChIKey
ZWQVYZXPYSYPJD-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1ccccc1)CNC(=O)C(CCC(=O)O)N
Isomeric Smiles
c1ccc(cc1)CC(C(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)N
Calculated Properties
JChem
Acid pKa
3.360782
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.6967206
LogD (pH = 7.4)
-6.410044
Log P
-3.5139756
Molar Refractivity
86.0076
Polarizability
33.85229
Polar Surface Area
158.82
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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