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656234-13-8 | Benzoic acid, 3-(5-hydroxy-1-methoxy-4-isoquinolinyl)-, methyl ester
CAS No: 656234-13-8 Catalog No: AG006QIS MDL No:
Product Description
Catalog Number:
AG006QIS
Chemical Name:
Benzoic acid, 3-(5-hydroxy-1-methoxy-4-isoquinolinyl)-, methyl ester
CAS Number:
656234-13-8
Molecular Formula:
C18H15NO4
Molecular Weight:
309.3160
IUPAC Name:
methyl 3-(5-hydroxy-1-methoxyisoquinolin-4-yl)benzoate
InChI:
InChI=1S/C18H15NO4/c1-22-17-13-7-4-8-15(20)16(13)14(10-19-17)11-5-3-6-12(9-11)18(21)23-2/h3-10,20H,1-2H3
InChI Key:
KNXVZFWEODIIIO-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1)c1cnc(c2c1c(O)ccc2)OC
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.1g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
309.321g/mol
Monoisotopic Mass:
309.1g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
68.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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