Geometry & MOs

Info

ID:	447756
PubChem CID:	135285364
Reduced:	NPO7C34H71 (1)
Stoich.:	ABC7D34E71 (1)
Weight, g/mol:	420.135304
ΔH_f, kcal/mol:	-486.43
Dipole, Da:	3.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751214
Charge, e:	0

Chem-info

IUPAC name:

4-[1-[3-[5-chloro-2-(hydroxymethyl)-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O

DOS

IR

Vibrations