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62000-97-9 | 2-(1-OXO-1,2-DIHYDRO-ISOQUINOLIN-5-YLOXY)-PROPIONIC ACID
CAS No: 62000-97-9 Catalog No: AG01APKS MDL No:MFCD14051628
Product Description
Catalog Number:
AG01APKS
Chemical Name:
2-(1-OXO-1,2-DIHYDRO-ISOQUINOLIN-5-YLOXY)-PROPIONIC ACID
CAS Number:
62000-97-9
Molecular Formula:
C12H11NO4
Molecular Weight:
233.2200
MDL Number:
MFCD14051628
IUPAC Name:
2-[(1-oxo-2H-isoquinolin-5-yl)oxy]propanoic acid
InChI:
InChI=1S/C12H11NO4/c1-7(12(15)16)17-10-4-2-3-9-8(10)5-6-13-11(9)14/h2-7H,1H3,(H,13,14)(H,15,16)
InChI Key:
FMVZCHNNXNZHBS-UHFFFAOYSA-N
SMILES:
OC(=O)C(Oc1cccc2c1cc[nH]c2=O)C
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.069g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
233.223g/mol
Monoisotopic Mass:
233.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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