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76824-93-6 | 3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-
CAS No: 76824-93-6 Catalog No: AG005HK8 MDL No:
Product Description
Catalog Number:
AG005HK8
Chemical Name:
3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-
CAS Number:
76824-93-6
Molecular Formula:
C11H13NO4
Molecular Weight:
223.2252
IUPAC Name:
7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
InChI:
InChI=1S/C11H13NO4/c1-16-10-4-6-2-8(11(14)15)12-5-7(6)3-9(10)13/h3-4,8,12-13H,2,5H2,1H3,(H,14,15)
InChI Key:
WBDSVFTUSBMMLD-UHFFFAOYSA-N
SMILES:
COc1cc2CC(NCc2cc1O)C(=O)O
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.084g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
223.228g/mol
Monoisotopic Mass:
223.084g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.7
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