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CHEMISTRY
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ANALYTICAL

1 BioAnalytical Methods

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1 BioAnalytical Methods

Synopsis

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Chemistry

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Also known as: Oracin, 148317-76-4, 6-[2-(2-hydroxyethylamino)ethyl]indeno[1,2-c]isoquinoline-5,11-dione, Ccris 7605, Chembl366073, Schembl8840508

Molecular Formula

C₂₀H₁₈N₂O₃

Molecular Weight

334.4 g/mol

InChI Key

LRHPCRBOMKRVOA-UHFFFAOYSA-N

1 2D Structure

Oracine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[2-(2-hydroxyethylamino)ethyl]indeno[1,2-c]isoquinoline-5,11-dione

2.1.2 InChI

InChI=1S/C20H18N2O3/c23-12-10-21-9-11-22-18-14-6-2-3-7-15(14)19(24)17(18)13-5-1-4-8-16(13)20(22)25/h1-8,21,23H,9-12H2

2.1.3 InChI Key

LRHPCRBOMKRVOA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CCNCCO

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 11-dihydrooracin

2. 6-(2-(2-hydroxyethyl)aminoethyl)-5,11-dioxo-5,6-dihydro-11h-indeno(1,2-c)isoquinoline Hydrochloride

3. Oracin

4. Oracine Hydrochloride

2.2.2 Depositor-Supplied Synonyms

1. Oracin

2. 148317-76-4

3. 6-[2-(2-hydroxyethylamino)ethyl]indeno[1,2-c]isoquinoline-5,11-dione

4. Ccris 7605

5. Chembl366073

6. Schembl8840508

7. Dtxsid00163967

8. Zinc6117825

9. 6-[2-(2-hydroxyethyl)aminoethyl]-5,11-dioxo-5,6-dihydro-11h-indeno[1,2-c]-isochinoline

10. 6-[2-(2-hydroxyethyl)aminoethyl]-5,11-dioxo-5,6-dihydro-11h-indeno[1,2-c]isoquinoline

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₈N₂O₃
Molecular Weight	334.4 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	334.13174244 g/mol
Monoisotopic Mass	334.13174244 g/mol
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	586
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1