Molecule

ID:13500

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₅
Molecular Mass
332.3511
Exact Mass
332.13722175
Charge
0
InChI
InChI=1S/C15H18N2O.C2H2O4/c18-12-4-9-17-15(13-5-2-1-3-6-13)14-7-10-16-11-8-14;3-1(4)2(5)6/h1-3,5-8,10-11,15,17-18H,4,9,12H2;(H,3,4)(H,5,6)
InChIKey
IACWKALVFBCWEC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.OCCCNC(c1ccncc1)c1ccccc1
Isomeric Smiles
c1(C(c2ccncc2)NCCCO)ccccc1.O=C(O)C(=O)O
Calculated Properties
JChem
Acid pKa
15.933794
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3664986
LogD (pH = 7.4)
0.293426
Log P
1.4680201
Molar Refractivity
72.5896
Polarizability
28.550982
Polar Surface Area
45.15
Rotatable Bonds
7
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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