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159112-00-2 | Isoquinoline, 1-chloro-7-methoxy-3-methyl-, 2-oxide
CAS No: 159112-00-2 Catalog No: AG001QHR MDL No:
Product Description
Catalog Number:
AG001QHR
Chemical Name:
Isoquinoline, 1-chloro-7-methoxy-3-methyl-, 2-oxide
CAS Number:
159112-00-2
Molecular Formula:
C11H10ClNO2
Molecular Weight:
223.6556
IUPAC Name:
1-chloro-7-methoxy-3-methyl-2-oxidoisoquinolin-2-ium
InChI:
InChI=1S/C11H10ClNO2/c1-7-5-8-3-4-9(15-2)6-10(8)11(12)13(7)14/h3-6H,1-2H3
InChI Key:
NWYDFTMNILKOFO-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)c(Cl)[n+](c(c2)C)[O-]
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.04g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
223.656g/mol
Monoisotopic Mass:
223.04g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
34.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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