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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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1 API Suppliers
1 USDMF

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Chemistry

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Also known as: Schembl7702719, Dtxsid60946935

Molecular Formula

C₁₆H₁₉N₃O

Molecular Weight

269.34 g/mol

InChI Key

ITBOACXGWYGOHV-WUMONGPASA-N

1 2D Structure

Dihydrolysergic Acid Amide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

2.1.2 InChI

InChI=1S/C16H19N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,9-10,14,18H,6-8H2,1H3,(H2,17,20)/t9?,10-,14-/m1/s1

2.1.3 InChI Key

ITBOACXGWYGOHV-WUMONGPASA-N

2.1.4 Canonical SMILES

CN1CC(C=C2C1CC3CNC4=CC=CC2=C34)C(=O)N

2.1.5 Isomeric SMILES

CN1C[C@@H](C=C2[C@H]1CC3CNC4=CC=CC2=C34)C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl7702719

2. Dtxsid60946935

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₉N₃O
Molecular Weight	269.34 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	269.152812238 g/mol
Monoisotopic Mass	269.152812238 g/mol
Topological Polar Surface Area	58.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	461
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1