Geometry & MOs

Info

ID:	193478
PubChem CID:	78399132
Reduced:	ClSN3O3C20H22 (1)
Stoich.:	ABC3D3E20F22 (1)
Weight, g/mol:	430.12772
ΔH_f, kcal/mol:	-77.69
Dipole, Da:	6.38
IP(EA), eV:	-8.9(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(1,7a-dihydrobenzimidazol-2-ylidene)-3-cyano-2-oxopropyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

Drug info:

PubChemData

Smile

C1CCC2C(C1)NC(=C(C#N)C(=O)COC(=O)CCSC3=CC=CC=C3Cl)N2

DOS

IR

Vibrations