Geometry & MOs

Info

ID:	193533
PubChem CID:	78404166
Reduced:	SO2N7C21H21 (1)
Stoich.:	AB2C7D21E21 (1)
Weight, g/mol:	355.153206
ΔH_f, kcal/mol:	56.98
Dipole, Da:	4.66
IP(EA), eV:	-8.89(-1.8)
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-hydroxy-3-methylbenzoate

Drug info:

PubChemData

Smile

C1CN(CCN1C2=NC=CC=N2)C(=O)CCC3C(=O)N4C(=N3)C5C=CC=CC5=NC4=S

DOS

IR

Vibrations