Geometry & MOs

Info

ID:	193515
PubChem CID:	78403401
Reduced:	N3O3C21H29 (1)
Stoich.:	A3B3C21D29 (1)
Weight, g/mol:	419.116444
ΔH_f, kcal/mol:	-119.15
Dipole, Da:	3.36
IP(EA), eV:	-9.25(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,7a-dihydrobenzimidazol-2-ylidene)-4-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3-oxobutanenitrile

Drug info:

PubChemData

Smile

CCOC(=O)NC1NC2CCCC3C2C(N1)CCC3C(=O)C4=CC=CC=C4

DOS

IR

Vibrations