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Home > Quinoline > 113387-45-4
113387-45-4 | 1-Isoquinolinecarbonitrile, 7-butoxy-5,8-dihydro-5,8-dioxo-
CAS No: 113387-45-4 Catalog No: AG0008DS MDL No:
Product Description
Catalog Number:
AG0008DS
Chemical Name:
1-Isoquinolinecarbonitrile, 7-butoxy-5,8-dihydro-5,8-dioxo-
CAS Number:
113387-45-4
Molecular Formula:
C14H12N2O3
Molecular Weight:
256.2567
IUPAC Name:
7-butoxy-5,8-dioxoisoquinoline-1-carbonitrile
InChI:
InChI=1S/C14H12N2O3/c1-2-3-6-19-12-7-11(17)9-4-5-16-10(8-15)13(9)14(12)18/h4-5,7H,2-3,6H2,1H3
InChI Key:
UOTJKEJUBMASCI-UHFFFAOYSA-N
SMILES:
CCCCOC1=CC(=O)c2c(C1=O)c(C#N)ncc2
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.085g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
256.261g/mol
Monoisotopic Mass:
256.085g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Mechanism of inhibition of reverse transcriptase by quinone antibiotics. | The Journal of antibiotics 19871201 |
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