Geometry & MOs

Info

ID:	170819
PubChem CID:	75284683
Reduced:	SN3O3C18H20 (1)
Stoich.:	AB3C3D18E20 (1)
Weight, g/mol:	455.10704
ΔH_f, kcal/mol:	-84.7
Dipole, Da:	5.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.921367
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-chlorophenyl)ethyl]-2-[3-(3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=O)C3C(=[N+](C2=O)CC(=O)NC(C)C)C=CS3

DOS

IR

Vibrations