Geometry & MOs

Info

ID:	176115
PubChem CID:	75998483
Reduced:	SN4O7H25C29 (1)
Stoich.:	AB4C7D25E29 (1)
Weight, g/mol:	426.109483
ΔH_f, kcal/mol:	-70.4
Dipole, Da:	3.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.836715
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[2-(2-chlorophenyl)ethylamino]-3-(3-methyl-5-oxooxadiazolidin-4-ylidene)-1-oxopropan-2-ylidene]benzamide

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C=C2C(=O)N(C(=N2)SCC(=O)C3=[N+](NOC3=O)C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations