Geometry & MOs

Info

ID:	175893
PubChem CID:	75966232
Reduced:	ClCuSN4C8H9 (1)
Stoich.:	ABCD4E8F9 (1)
Weight, g/mol:	501.148711
ΔH_f, kcal/mol:	120.07
Dipole, Da:	6.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.845515
Charge, e:	0

Chem-info

IUPAC name:

2-(4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide

Drug info:

PubChemData

Smile

CN=C(NN=CC1=CC=CC=N1)[S-].Cl[Cu+]

DOS

IR

Vibrations