Molecule

ID:130873

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₀N₆O₈
Molecular Mass
578.5732
Exact Mass
578.21251195
Charge
0
InChI
InChI=1S/C20H16N4O2.2C4H7NO3/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16;2*1-3(6)5-2-4(7)8/h1-10H,(H3,21,22)(H3,23,24);2*2H2,1H3,(H,5,6)(H,7,8)/b4-3+;;
InChIKey
DKAHNYWQHXQOPB-CZEFNJPISA-N
Canonic Smiles
NC(=N)c1ccc2c(c1)cc(o2)/C=C/c1oc2c(c1)cc(cc2)C(=N)N.CC(=O)NCC(=O)O.CC(=O)NCC(=O)O
Isomeric Smiles
CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.c1cc2c(cc1C(=N)N)cc(o2)/C=C/c1cc2cc(ccc2o1)C(=N)N
Calculated Properties
JChem
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.5180888
LogD (pH = 7.4)
-2.4755607
Log P
2.3122728
Molar Refractivity
122.295
Polarizability
39.687424
Polar Surface Area
126.02
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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