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91544-03-5 | 1-ISOQUINOLIN-3-YL-ETHANONE
CAS No: 91544-03-5 Catalog No: AG00GTUI MDL No:MFCD06658291
Product Description
Catalog Number:
AG00GTUI
Chemical Name:
1-ISOQUINOLIN-3-YL-ETHANONE
CAS Number:
91544-03-5
Molecular Formula:
C11H9NO
Molecular Weight:
171.1953
MDL Number:
MFCD06658291
IUPAC Name:
1-isoquinolin-3-ylethanone
InChI:
InChI=1S/C11H9NO/c1-8(13)11-6-9-4-2-3-5-10(9)7-12-11/h2-7H,1H3
InChI Key:
NLMXNLJJYMMQIF-UHFFFAOYSA-N
SMILES:
CC(=O)c1ncc2c(c1)cccc2
Properties
Complexity:
202
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.068g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
171.199g/mol
Monoisotopic Mass:
171.068g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
30A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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