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827320-68-3 | Isoquinoline, 2-acetyl-1,2-dihydro-1-(1H-pyrrol-2-yl)-
CAS No: 827320-68-3 Catalog No: AG005879 MDL No:
Product Description
Catalog Number:
AG005879
Chemical Name:
Isoquinoline, 2-acetyl-1,2-dihydro-1-(1H-pyrrol-2-yl)-
CAS Number:
827320-68-3
Molecular Formula:
C15H14N2O
Molecular Weight:
238.2845
IUPAC Name:
1-[1-(1H-pyrrol-2-yl)-1H-isoquinolin-2-yl]ethanone
InChI:
InChI=1S/C15H14N2O/c1-11(18)17-10-8-12-5-2-3-6-13(12)15(17)14-7-4-9-16-14/h2-10,15-16H,1H3
InChI Key:
ZJBRYMBERZRLFI-UHFFFAOYSA-N
SMILES:
CC(=O)N1C=Cc2c(C1c1[nH]ccc1)cccc2
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.111g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
238.29g/mol
Monoisotopic Mass:
238.111g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
36.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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