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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
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as:

Molecular Formula

C₁₅H₁₆N₂O₅

Molecular Weight

304.30 g/mol

InChI Key

OCXSXUHYEJHCKD-UHFFFAOYSA-N

1 2D Structure

Methylphenobarbital

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(5-ethyl-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)phenyl] acetate

2.1.2 InChI

InChI=1S/C15H16N2O5/c1-4-15(12(19)16-14(21)17(3)13(15)20)10-5-7-11(8-6-10)22-9(2)18/h5-8H,4H2,1-3H3,(H,16,19,21)

2.1.3 InChI Key

OCXSXUHYEJHCKD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=C(C=C2)OC(=O)C

2.2 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₆N₂O₅
Molecular Weight	304.30 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	304.10592162 g/mol
Monoisotopic Mass	304.10592162 g/mol
Topological Polar Surface Area	92.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	510
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	1