Molecule

ID:11247

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₇
Molecular Mass
354.35508
Exact Mass
354.14270105
Charge
0
InChI
InChI=1S/C14H20N2O3.C2H2O4/c1-18-12-6-5-10(8-13(12)19-2)9-16-14(17)11-4-3-7-15-11;3-1(4)2(5)6/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,16,17);(H,3,4)(H,5,6)
InChIKey
AFOUVXPHPKQRGB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COc1cc(CNC(=O)C2CCCN2)ccc1OC
Isomeric Smiles
C1CC(NC1)C(=O)NCc1ccc(c(c1)OC)OC.O=C(C(=O)O)O
Calculated Properties
JChem
Acid pKa
15.028518
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.477406
LogD (pH = 7.4)
-1.6202404
Log P
0.72872263
Molar Refractivity
72.3222
Polarizability
28.422281
Polar Surface Area
59.59
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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