Molecule

ID:102829

General Information
Structure
Molecular Formula
C₁₈H₂₀N₂O₅
Molecular Mass
344.3618
Exact Mass
344.13722175
Charge
0
InChI
InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)
InChIKey
JAQGKXUEKGKTKX-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)CC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)N
Isomeric Smiles
NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.83
LogD (pH = 5.5)
-0.67
Log P
-0.68
Rotatable Bonds
7
H Donor
5
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
3.42
Polar Surface Area
132.88
Polarizability
35.00
Molar Refractivity
90.99
LOG S
-2.70
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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