Geometry & MOs

Info

ID:	193479
PubChem CID:	78399133
Reduced:	N4O5H18C23 (1)
Stoich.:	A4B5C18D23 (1)
Weight, g/mol:	383.184506
ΔH_f, kcal/mol:	-8.89
Dipole, Da:	9.67
IP(EA), eV:	-8.8(-1.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene)-3-cyano-2-oxopropyl] 2-(2,6-dimethylphenoxy)acetate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=CC(=O)OCC(=O)C(=C2NC3C=CC=CC3=N2)C#N)OCC#N

DOS

IR

Vibrations