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132589-64-1 | 1-Isoquinolinecarboxylic acid, 2-benzoyl-1,2,3,4-tetrahydro-
CAS No: 132589-64-1 Catalog No: AG0010VD MDL No:
Product Description
Catalog Number:
AG0010VD
Chemical Name:
1-Isoquinolinecarboxylic acid, 2-benzoyl-1,2,3,4-tetrahydro-
CAS Number:
132589-64-1
Molecular Formula:
C17H15NO3
Molecular Weight:
281.3059
IUPAC Name:
2-benzoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
InChI:
InChI=1S/C17H15NO3/c19-16(13-7-2-1-3-8-13)18-11-10-12-6-4-5-9-14(12)15(18)17(20)21/h1-9,15H,10-11H2,(H,20,21)
InChI Key:
YESXYEZBVICBRJ-UHFFFAOYSA-N
SMILES:
O=C(N1CCc2c(C1C(=O)O)cccc2)c1ccccc1
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.105g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.311g/mol
Monoisotopic Mass:
281.105g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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