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849586-71-6 | 1-Isoquinolinemethanol, 6,7-dimethoxy-, 2-oxide
CAS No: 849586-71-6 Catalog No: AG004V5U MDL No:
Product Description
Catalog Number:
AG004V5U
Chemical Name:
1-Isoquinolinemethanol, 6,7-dimethoxy-, 2-oxide
CAS Number:
849586-71-6
Molecular Formula:
C12H13NO4
Molecular Weight:
235.2359
IUPAC Name:
(6,7-dimethoxy-2-oxidoisoquinolin-2-ium-1-yl)methanol
InChI:
InChI=1S/C12H13NO4/c1-16-11-5-8-3-4-13(15)10(7-14)9(8)6-12(11)17-2/h3-6,14H,7H2,1-2H3
InChI Key:
WHQIRWQTHDCINN-UHFFFAOYSA-N
SMILES:
COc1cc2c(cc1OC)cc[n+](c2CO)[O-]
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.084g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.239g/mol
Monoisotopic Mass:
235.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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