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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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ACTIVE PHARMA INGREDIENTS

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ANALYTICAL

2 Analytical Methods

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2 Analytical Methods

Suanfarma Carbadox

Synopsis

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Chemistry

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Also known as:

Molecular Formula

C₁₁H₁₀N₄O₄

Molecular Weight

262.22 g/mol

InChI Key

BPMVRAQIQQEBLN-OBPBNMOMSA-N

1 2D Structure

Carbadox

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl N-[(E)-(1-hydroxy-4-oxidoquinoxalin-4-ium-2-ylidene)methyl]iminocarbamate

2.1.2 InChI

InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3/b8-6+,13-12?

2.1.3 InChI Key

BPMVRAQIQQEBLN-OBPBNMOMSA-N

2.1.4 Canonical SMILES

COC(=O)N=NC=C1C=[N+](C2=CC=CC=C2N1O)[O-]

2.1.5 Isomeric SMILES

COC(=O)N=N/C=C/1\C=[N+](C2=CC=CC=C2N1O)[O-]

2.2 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₀N₄O₄
Molecular Weight	262.22 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	262.07020481 g/mol
Monoisotopic Mass	262.07020481 g/mol
Topological Polar Surface Area	103 A^2
Heavy Atom Count	19
Formal Charge	0
Complexity	446
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1