1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-amino-2-hydroxybenzoate;4-amino-2-hydroxybenzoic acid;dihydrate

2.1.2 InChI

InChI=1S/2C7H7NO3.Na.2H2O/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;/h2*1-3,9H,8H2,(H,10,11);;2*1H2/q;;+1;;/p-1

2.1.3 InChI Key

XQSUESLXIABQPQ-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C1=CC(=C(C=C1N)O)C(=O)O.C1=CC(=C(C=C1N)O)C(=O)[O-].O.O.[Na+]

2.2 Create Date

2008-07-11

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₇N₂NaO₈
Molecular Weight	364.28 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	2
Exact Mass	364.08825979 g/mol
Monoisotopic Mass	364.08825979 g/mol
Topological Polar Surface Area	172 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	325
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	5

Ls-187824