Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: Schembl423029
Molecular Formula
C25H24FMgNO4
Molecular Weight
445.8  g/mol
InChI Key
GADFOGVBHLZODJ-NRFPMOEYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C25H24FNO4.Mg/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/b12-11+;/t18-,19-;/m1./s1
2.1.2 InChI Key
GADFOGVBHLZODJ-NRFPMOEYSA-N
2.1.3 Canonical SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)O)O)O)C4=CC=C(C=C4)F.[Mg]
2.1.4 Isomeric SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F.[Mg]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl423029

2.3 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 445.8 g/mol
Molecular Formula C25H24FMgNO4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass445.1539781 g/mol
Monoisotopic Mass445.1539781 g/mol
Topological Polar Surface Area90.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity631
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2