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78901-23-2 | 2-Pyridinecarboxylicacid, 4-propoxy-, 1-oxide
CAS No: 78901-23-2 Catalog No: AG008NKV MDL No:
Product Description
Catalog Number:
AG008NKV
Chemical Name:
2-Pyridinecarboxylicacid, 4-propoxy-, 1-oxide
CAS Number:
78901-23-2
Molecular Formula:
C9H11NO4
Molecular Weight:
197.1879
IUPAC Name:
1-oxido-4-propoxypyridin-1-ium-2-carboxylic acid
InChI:
InChI=1S/C9H11NO4/c1-2-5-14-7-3-4-10(13)8(6-7)9(11)12/h3-4,6H,2,5H2,1H3,(H,11,12)
InChI Key:
MRBKTCAIFBEJNO-UHFFFAOYSA-N
SMILES:
CCCOc1cc[n+](c(c1)C(=O)O)[O-]
Properties
Complexity:
197
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.069g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
197.19g/mol
Monoisotopic Mass:
197.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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