Geometry & MOs

Info

ID:	145077
PubChem CID:	53457268
Reduced:	ClNO2C18H23 (1)
Stoich.:	ABC2D18E23 (1)
Weight, g/mol:	524.102015
ΔH_f, kcal/mol:	-48.67
Dipole, Da:	2.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.114163
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)[NH2+]CC(COCC2=CC=C(C=C2)Cl)O

DOS

IR

Vibrations