Geometry & MOs

Info

ID:	193518
PubChem CID:	78403462
Reduced:	ClNO3C22H31 (1)
Stoich.:	ABC3D22E31 (1)
Weight, g/mol:	335.166748
ΔH_f, kcal/mol:	-105.43
Dipole, Da:	18.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774888
Charge, e:	0

Chem-info

IUPAC name:

N,N-dibutyl-4-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,5-thiadiazolidine-3-carboxamide

Drug info:

PubChemData

Smile

CCC[NH+](CCC)CC1C(CCC2C1OC=C(C2=O)C3=CC=CC=C3Cl)O

DOS

IR

Vibrations