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1386457-06-2 | 1H-Pyrrolo[2,3-c]pyridine-1-acetic acid, 3-acetyl-, 2,2,2-trifluoroacetate (1:1)
CAS No: 1386457-06-2 Catalog No: AG0018XB MDL No:
Product Description
Catalog Number:
AG0018XB
Chemical Name:
1H-Pyrrolo[2,3-c]pyridine-1-acetic acid, 3-acetyl-, 2,2,2-trifluoroacetate (1:1)
CAS Number:
1386457-06-2
Molecular Formula:
C13H11F3N2O5
Molecular Weight:
332.2320
IUPAC Name:
2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;2,2,2-trifluoroacetic acid
InChI:
InChI=1S/C11H10N2O3.C2HF3O2/c1-7(14)9-5-13(6-11(15)16)10-4-12-3-2-8(9)10;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H,15,16);(H,6,7)
InChI Key:
QAGAMWYFFQFEEL-UHFFFAOYSA-N
SMILES:
OC(=O)C(F)(F)F.OC(=O)Cn1cc(c2c1cncc2)C(=O)C
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.062g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
332.235g/mol
Monoisotopic Mass:
332.062g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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