Geometry & MOs

Info

ID:	86189
PubChem CID:	49882495
Reduced:	S2O3N4C21H24 (1)
Stoich.:	A2B3C4D21E24 (1)
Weight, g/mol:	472.13176
ΔH_f, kcal/mol:	-39.56
Dipole, Da:	3.09
IP(EA), eV:	-9.09(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-dihydrobenzimidazol-2-ylidene)-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

Drug info:

PubChemData

Smile

CC(C(=O)NCCC1=CC=CC=C1)SC2=NN=C(N2C)CS(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations