1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-5-oxo-5-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]pentanoic acid

2.1.2 InChI

InChI=1S/C15H13F3N2O5/c16-15(17,18)9-6-13(23)25-11-5-7(1-2-8(9)11)20-14(24)10(19)3-4-12(21)22/h1-2,5-6,10H,3-4,19H2,(H,20,24)(H,21,22)

2.1.3 InChI Key

KGZJCDGDEWBTKI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C1NC(=O)C(CCC(=O)O)N)OC(=O)C=C2C(F)(F)F

2.2 Create Date

2009-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₃F₃N₂O₅
Molecular Weight	358.27 g/mol
XLogP3	-1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	358.07765601 g/mol
Monoisotopic Mass	358.07765601 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	590
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

L-Alfa-Glu-Afc