SCHEMBL24114

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C20H12O5.Na/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;/h1-10,21-22H;

2.1.2 InChI Key

KHBIARCXLUWABL-UHFFFAOYSA-N

2.1.3 Canonical SMILES

C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O.[Na]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl24114

2.3 Create Date

2010-04-27

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₂NaO₅
Molecular Weight	355.3 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	355.05824276 g/mol
Monoisotopic Mass	355.05824276 g/mol
Topological Polar Surface Area	76 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	522
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

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