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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

3 API Suppliers, 3 USDMF

3 API Suppliers
3 USDMF

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Chemistry

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Also known as: Schembl15843753

Molecular Formula

C₁₁H₁₂N₂O₄

Molecular Weight

236.22 g/mol

InChI Key

CKJYLQGWZBDKBR-OUKQBFOZSA-N

1 2D Structure

Dead On Polystyrene

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (NE)-N-ethoxycarbonyliminocarbamate

2.1.2 InChI

InChI=1S/C11H12N2O4/c1-2-16-10(14)12-13-11(15)17-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/b13-12+

2.1.3 InChI Key

CKJYLQGWZBDKBR-OUKQBFOZSA-N

2.1.4 Canonical SMILES

CCOC(=O)N=NC(=O)OCC1=CC=CC=C1

2.1.5 Isomeric SMILES

CCOC(=O)/N=N/C(=O)OCC1=CC=CC=C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl15843753

2.3 Create Date

2005-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₂N₂O₄
Molecular Weight	236.22 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	236.07970687 g/mol
Monoisotopic Mass	236.07970687 g/mol
Topological Polar Surface Area	77.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	285
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