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116409-31-5 | 8-Isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-
CAS No: 116409-31-5 Catalog No: AG000CFB MDL No:
Product Description
Catalog Number:
AG000CFB
Chemical Name:
8-Isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-
CAS Number:
116409-31-5
Molecular Formula:
C10H7NO3
Molecular Weight:
189.1675
IUPAC Name:
1-oxo-2H-isoquinoline-8-carboxylic acid
InChI:
InChI=1S/C10H7NO3/c12-9-8-6(4-5-11-9)2-1-3-7(8)10(13)14/h1-5H,(H,11,12)(H,13,14)
InChI Key:
QBXCLJYVSNJXSS-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc2c1c(=O)[nH]cc2
NSC Number:
608555
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.043g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
189.17g/mol
Monoisotopic Mass:
189.043g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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