Molecule

ID:104794

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₃O₅
Molecular Mass
333.33916
Exact Mass
333.13247072
Charge
0
InChI
InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)
InChIKey
LLEUXCDZPQOJMY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)N
Isomeric Smiles
NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4432175
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.3114748
LogD (pH = 7.4)
-5.056381
Log P
-2.242004
Molar Refractivity
84.2906
Polarizability
34.051888
Polar Surface Area
145.51
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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