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29193-99-5 | 1-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-8-hydroxy-6,7-dimethoxy- (9CI)
CAS No: 29193-99-5 Catalog No: AG002XMR MDL No:
Product Description
Catalog Number:
AG002XMR
Chemical Name:
1-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-8-hydroxy-6,7-dimethoxy- (9CI)
CAS Number:
29193-99-5
Molecular Formula:
C12H15NO5
Molecular Weight:
253.2512
IUPAC Name:
8-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
InChI:
InChI=1S/C12H15NO5/c1-17-7-5-6-3-4-13-9(12(15)16)8(6)10(14)11(7)18-2/h5,9,13-14H,3-4H2,1-2H3,(H,15,16)
InChI Key:
KHQFOQGUONNSJF-UHFFFAOYSA-N
SMILES:
COc1c(OC)cc2c(c1O)C(NCC2)C(=O)O
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.095g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
253.254g/mol
Monoisotopic Mass:
253.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
88A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6
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