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96624-14-5 | 1,3-Dioxolo[4,5-g]isoquinoline, 5,6,7,8-tetrahydro-, ethanedioate (2:1)
CAS No: 96624-14-5 Catalog No: AG0066WG MDL No:
Product Description
Catalog Number:
AG0066WG
Chemical Name:
1,3-Dioxolo[4,5-g]isoquinoline, 5,6,7,8-tetrahydro-, ethanedioate (2:1)
CAS Number:
96624-14-5
Molecular Formula:
C22H24N2O8
Molecular Weight:
444.4346
IUPAC Name:
oxalic acid;5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
InChI:
InChI=1S/2C10H11NO2.C2H2O4/c2*1-2-11-5-8-4-10-9(3-7(1)8)12-6-13-10;3-1(4)2(5)6/h2*3-4,11H,1-2,5-6H2;(H,3,4)(H,5,6)
InChI Key:
RCVWXRSZJIGDSF-UHFFFAOYSA-N
SMILES:
C1NCc2c(C1)cc1c(c2)OCO1.C1NCc2c(C1)cc1c(c2)OCO1.OC(=O)C(=O)O
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
444.153g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
444.44g/mol
Monoisotopic Mass:
444.153g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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