Molecule

ID:67799

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O₅
Molecular Mass
323.34434
Exact Mass
323.14812079
Charge
0
InChI
InChI=1S/C13H19N3O.C2H2O4/c1-15(2)13(17)11-5-3-4-6-12(11)16-9-7-14-8-10-16;3-1(4)2(5)6/h3-6,14H,7-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
GLFOMWAWXONXBZ-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1ccccc1N1CCNCC1)C.OC(=O)C(=O)O
Isomeric Smiles
C(=O)(c1c(cccc1)N1CCNCC1)N(C)C.C(=O)(C(=O)O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1357317
LogD (pH = 7.4)
-0.58770317
Log P
0.84335375
Molar Refractivity
70.1138
Polarizability
26.144873
Polar Surface Area
35.58
Rotatable Bonds
3
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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