Geometry & MOs

Info

ID:	193505
PubChem CID:	78402173
Reduced:	BrO3N6C17H18 (1)
Stoich.:	AB3C6D17E18 (1)
Weight, g/mol:	439.174336
ΔH_f, kcal/mol:	25.31
Dipole, Da:	11.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.071893
Charge, e:	0

Chem-info

IUPAC name:

[3-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene)-3-cyano-2-oxopropyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)CC=C)NNC=C3C=C(C=CC3=O)Br

DOS

IR

Vibrations