1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;[oxido(1,2,3,4-tetrahydroxybutyl)boranyl]formate

2.1.2 InChI

InChI=1S/C5H10BO7.Ca/c7-1-2(8)3(9)4(10)6(13)5(11)12;/h2-4,7-10H,1H2,(H,11,12);/q-1;+2/p-1

2.1.3 InChI Key

VCBSOWQDRQZAJJ-UHFFFAOYSA-M

2.1.4 Canonical SMILES

B(C(C(C(CO)O)O)O)(C(=O)[O-])[O-].[Ca+2]

2.2 Create Date

2009-08-08

3 Chemical and Physical Properties

Molecular Formula	C₅H₉BCaO₇
Molecular Weight	232.01 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	232.0067236 g/mol
Monoisotopic Mass	232.0067236 g/mol
Topological Polar Surface Area	144 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	169
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Calcium Borogluconate