Molecule

ID:119968

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₄N₄O₆
Molecular Mass
498.57136
Exact Mass
498.24783483
Charge
0
InChI
InChI=1S/2C12H16N2O.C2H2O4/c2*1-15-8-7-13-9-10-3-2-4-12-11(10)5-6-14-12;3-1(4)2(5)6/h2*2-6,13-14H,7-9H2,1H3;(H,3,4)(H,5,6)
InChIKey
FLGRKAQTTHXCME-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COCCNCc1cccc2c1cc[nH]2.COCCNCc1cccc2c1cc[nH]2
Isomeric Smiles
C(=O)(C(=O)O)O.c12c([nH]cc1)cccc2CNCCOC.c12c([nH]cc1)cccc2CNCCOC
Calculated Properties
JChem
Acid pKa
16.341276
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5595272
LogD (pH = 7.4)
-0.33371553
Log P
1.5833812
Molar Refractivity
61.436
Polarizability
25.169151
Polar Surface Area
37.05
Rotatable Bonds
11
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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