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101301-17-1 | 4-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-1-oxo-
CAS No: 101301-17-1 Catalog No: AG00046A MDL No:MFCD12405096
Product Description
Catalog Number:
AG00046A
Chemical Name:
4-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-1-oxo-
CAS Number:
101301-17-1
Molecular Formula:
C10H9NO3
Molecular Weight:
191.1834
MDL Number:
MFCD12405096
IUPAC Name:
1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
InChI:
InChI=1S/C10H9NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-4,8H,5H2,(H,11,12)(H,13,14)
InChI Key:
NUKMVZOGJJLXBA-UHFFFAOYSA-N
SMILES:
OC(=O)C1CNC(=O)c2c1cccc2
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.058g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
191.186g/mol
Monoisotopic Mass:
191.058g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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