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1250444-46-2 | 8-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-1-oxo-, methyl ester
CAS No: 1250444-46-2 Catalog No: AG000N0Q MDL No:MFCD16987778
Product Description
Catalog Number:
AG000N0Q
Chemical Name:
8-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-1-oxo-, methyl ester
CAS Number:
1250444-46-2
Molecular Formula:
C11H11NO3
Molecular Weight:
205.2099
MDL Number:
MFCD16987778
IUPAC Name:
methyl 1-oxo-3,4-dihydro-2H-isoquinoline-8-carboxylate
InChI:
InChI=1S/C11H11NO3/c1-15-11(14)8-4-2-3-7-5-6-12-10(13)9(7)8/h2-4H,5-6H2,1H3,(H,12,13)
InChI Key:
YUSNXRYVXBARJL-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc2c1C(=O)NCC2
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.074g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
205.213g/mol
Monoisotopic Mass:
205.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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