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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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Also known as: Akos015963257

Molecular Formula

C₁₄H₁₁FNNaO₃

Molecular Weight

283.23 g/mol

InChI Key

MPBKXLYEVJVZEX-UHFFFAOYSA-M

1 2D Structure

MPBKXLYEVJVZEX-UHFFFAOYSA-M

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate

2.1.2 InChI

InChI=1S/C14H12FNO3.Na/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19;/h4-7H,2-3H2,1H3,(H,18,19);/q;+1/p-1

2.1.3 InChI Key

MPBKXLYEVJVZEX-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)[O-].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos015963257

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₁FNNaO₃
Molecular Weight	283.23 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	283.06206566 g/mol
Monoisotopic Mass	283.06206566 g/mol
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	467
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2