Molecule

ID:119967

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₀N₄O₆
Molecular Mass
542.5824
Exact Mass
542.2165347
Charge
0
InChI
InChI=1S/2C14H14N2O.C2H2O4/c2*1-3-11(13-6-7-16-14(13)5-1)9-15-10-12-4-2-8-17-12;3-1(4)2(5)6/h2*1-8,15-16H,9-10H2;(H,3,4)(H,5,6)
InChIKey
MOFCEQRIWIMBOW-UHFFFAOYSA-N
Canonic Smiles
N(Cc1cccc2c1cc[nH]2)Cc1ccco1.N(Cc1cccc2c1cc[nH]2)Cc1ccco1.OC(=O)C(=O)O
Isomeric Smiles
C(=O)(C(=O)O)O.c12c([nH]cc1)cccc2CNCc1occc1.c12c([nH]cc1)cccc2CNCc1occc1
Calculated Properties
JChem
Acid pKa
16.341255
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.093826324
LogD (pH = 7.4)
1.6403571
Log P
2.4150765
Molar Refractivity
67.396
Polarizability
27.24512
Polar Surface Area
40.96
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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