Geometry & MOs

Info

ID:	141648
PubChem CID:	52908319
Reduced:	BrFNOC12H15 (1)
Stoich.:	ABCDE12F15 (1)
Weight, g/mol:	481.167142
ΔH_f, kcal/mol:	-77.6
Dipole, Da:	2.44
IP(EA), eV:	-10.26(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[(2R)-2-[[2-(4-hydroxyanilino)-2-oxoethyl]-methylamino]propanoyl]amino]-5-phenylthiophene-3-carboxylate

Drug info:

PubChemData

Smile

C1CCC(CC1)[C@@H](C2=C(C=NC=C2F)Br)O

DOS

IR

Vibrations