Geometry & MOs

Info

ID:	161480
PubChem CID:	57391775
Reduced:	FN2O2C29H38 (1)
Stoich.:	AB2C2D29E38 (1)
Weight, g/mol:	556.08052
ΔH_f, kcal/mol:	-76.93
Dipole, Da:	0.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752354
Charge, e:	0

Chem-info

IUPAC name:

2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@](C1=CC=CC=C1)(C(=O)O[C@H]2C[N+]3(CCC2CC3)CCC4=CC=CC=C4F)N5CCCCC5

DOS

IR

Vibrations