Geometry & MOs

Info

ID:	86193
PubChem CID:	49882629
Reduced:	S2N4O4C21H24 (1)
Stoich.:	A2B4C4D21E24 (1)
Weight, g/mol:	446.11611
ΔH_f, kcal/mol:	-75.97
Dipole, Da:	5.42
IP(EA), eV:	-8.48(-0.74)
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-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=CC=C1OC)SC2=NN=C(N2C)CS(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations