Molecule

ID:12887

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₆
Molecular Mass
336.3398
Exact Mass
336.13213637
Charge
0
InChI
InChI=1S/C14H18N2O2.C2H2O4/c1-10-4-2-5-11-8-12(9-15-6-3-7-17)14(18)16-13(10)11;3-1(4)2(5)6/h2,4-5,8,15,17H,3,6-7,9H2,1H3,(H,16,18);(H,3,4)(H,5,6)
InChIKey
BDVUSWZTEIRTIY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.OCCCNCc1cc2cccc(c2[nH]c1=O)C
Isomeric Smiles
c1cc(c2c(c1)cc(c(=O)[nH]2)CNCCCO)C.O=C(O)C(=O)O
Calculated Properties
JChem
Acid pKa
13.698528
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.9974654
LogD (pH = 7.4)
-0.39292452
Log P
0.9208994
Molar Refractivity
74.042
Polarizability
27.425842
Polar Surface Area
61.36
Rotatable Bonds
6
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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