Geometry & MOs

Info

ID:	193477
PubChem CID:	78399131
Reduced:	N3O4H13C18 (1)
Stoich.:	A3B4C13D18 (1)
Weight, g/mol:	419.10704
ΔH_f, kcal/mol:	-4.16
Dipole, Da:	8.92
IP(EA), eV:	-9.38(-1.88)
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] 3-(2-chlorophenyl)sulfanylpropanoate

Drug info:

PubChemData

Smile

C1=CC2C(=NC(=C(C#N)C(=O)COC(=O)C=CC3=CC=CO3)N2)C=C1

DOS

IR

Vibrations