Geometry & MOs

Info

ID:	216930
PubChem CID:	85087001
Reduced:	NPO3C17H20 (1)
Stoich.:	ABC3D17E20 (1)
Weight, g/mol:	317.047027
ΔH_f, kcal/mol:	-127.43
Dipole, Da:	3.46
IP(EA), eV:	-9.37(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4,5-dioxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl)iminomethyl]benzoic acid

Drug info:

PubChemData

Smile

CC1C(OP(=O)(N1C)C2=CC=CC=C2OC)C3=CC=CC=C3

DOS

IR

Vibrations