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7661-41-8 | 1-Butanone, 1-(3-isoquinolinyl)-
CAS No: 7661-41-8 Catalog No: AG005APS MDL No:
Product Description
Catalog Number:
AG005APS
Chemical Name:
1-Butanone, 1-(3-isoquinolinyl)-
CAS Number:
7661-41-8
Molecular Formula:
C13H13NO
Molecular Weight:
199.2484
IUPAC Name:
1-isoquinolin-3-ylbutan-1-one
InChI:
InChI=1S/C13H13NO/c1-2-5-13(15)12-8-10-6-3-4-7-11(10)9-14-12/h3-4,6-9H,2,5H2,1H3
InChI Key:
SQGDAWQXQGUGEX-UHFFFAOYSA-N
SMILES:
CCCC(=O)c1ncc2c(c1)cccc2
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.1g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
199.253g/mol
Monoisotopic Mass:
199.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
30A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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