Molecule

ID:54810

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₈N₄O₈
Molecular Mass
534.60192
Exact Mass
534.2689642
Charge
0
InChI
InChI=1S/2C11H16N2O2.C4H6O4/c2*1-5-9-10(7-6-8(2)12-9)15-11(14)13(3)4;5-3(6)1-2-4(7)8/h2*6-7H,5H2,1-4H3;1-2H2,(H,5,6)(H,7,8)
InChIKey
VBKNNQRCURJZIE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)O.CCc1nc(C)ccc1OC(=O)N(C)C.CCc1nc(C)ccc1OC(=O)N(C)C
Isomeric Smiles
C(=O)(Oc1c(nc(cc1)C)CC)N(C)C.C(=O)(Oc1c(nc(cc1)C)CC)N(C)C.C(=O)(CCC(=O)O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2862575
LogD (pH = 7.4)
1.4375905
Log P
1.4399171
Molar Refractivity
57.3135
Polarizability
22.212788
Polar Surface Area
42.43
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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