Geometry & MOs

Info

ID:	193513
PubChem CID:	78402646
Reduced:	Br2O2N3H21C24 (1)
Stoich.:	A2B2C3D21E24 (1)
Weight, g/mol:	422.086249
ΔH_f, kcal/mol:	-10.24
Dipole, Da:	3.21
IP(EA), eV:	-9.24(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-O-[3-(1,7a-dihydrobenzimidazol-2-ylidene)-3-cyano-2-oxopropyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(=NC3CCC(CC3C2=O)Br)C=C4C5=C(C=CC(=C5)Br)NC4=O

DOS

IR

Vibrations