1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(3,4-dihydroxyphenyl)-7-hydroxy-2H-isoquinolin-8-one;hydrochloride

2.1.2 InChI

InChI=1S/C15H11NO4.ClH/c17-12-3-1-8(5-14(12)19)10-6-16-7-11-9(10)2-4-13(18)15(11)20;/h1-7,16-19H;1H

2.1.3 InChI Key

ZAMPURBOMFARSU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C2=CNC=C3C2=CC=C(C3=O)O)O)O.Cl

2.1.5 Isomeric SMILES

C1=CC(=C(C=C1C2=CNC=C3C2=CC=C(C3=O)O)O)O.Cl

2.2 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₂ClNO₄
Molecular Weight	305.71 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	305.0454856 g/mol
Monoisotopic Mass	305.0454856 g/mol
Topological Polar Surface Area	89.8 A^2
Heavy Atom Count	21
Formal Charge	0
Complexity	570
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Ac1L30Fe