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89445-53-4 | 1H-Indene-2-butanoic acid, 2-carboxy-6-fluoro-2,3-dihydro-1-oxo-
CAS No: 89445-53-4 Catalog No: AG0043EX MDL No:
Product Description
Catalog Number:
AG0043EX
Chemical Name:
1H-Indene-2-butanoic acid, 2-carboxy-6-fluoro-2,3-dihydro-1-oxo-
CAS Number:
89445-53-4
Molecular Formula:
C14H13FO5
Molecular Weight:
280.2484
IUPAC Name:
2-(3-carboxypropyl)-5-fluoro-3-oxo-1H-indene-2-carboxylic acid
InChI:
InChI=1S/C14H13FO5/c15-9-4-3-8-7-14(13(19)20,5-1-2-11(16)17)12(18)10(8)6-9/h3-4,6H,1-2,5,7H2,(H,16,17)(H,19,20)
InChI Key:
KLMRSEMJKXOEOA-UHFFFAOYSA-N
SMILES:
OC(=O)CCCC1(Cc2c(C1=O)cc(cc2)F)C(=O)O
Properties
Complexity:
435
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.075g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
280.251g/mol
Monoisotopic Mass:
280.075g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
91.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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