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117051-71-5 | 1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydroxy-, ethyl dimethyl ester (9CI)
CAS No: 117051-71-5 Catalog No: AG000DMJ MDL No:
Product Description
Catalog Number:
AG000DMJ
Chemical Name:
1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydroxy-, ethyl dimethyl ester (9CI)
CAS Number:
117051-71-5
Molecular Formula:
C18H16N2O8
Molecular Weight:
388.3282
IUPAC Name:
2-O-ethyl 7-O,9-O-dimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
InChI:
InChI=1S/C18H16N2O8/c1-4-28-18(25)10-6-8-12(19-10)11-7(16(23)26-2)5-9(17(24)27-3)20-13(11)15(22)14(8)21/h5-6,20-22H,4H2,1-3H3
InChI Key:
MBNWEHWGNWCPAN-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc2c([nH]1)c1c(cc(nc1c(c2O)O)C(=O)OC)C(=O)OC
Properties
Complexity:
991
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.091g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
388.332g/mol
Monoisotopic Mass:
388.091g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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