Geometry & MOs

Info

ID:	1127
PubChem CID:	3823
Reduced:	ClN2O2C13H14 (2)
Stoich.:	AB2C2D13E14 (2)
Weight, g/mol:	530.148761
ΔH_f, kcal/mol:	-97.35
Dipole, Da:	7.21
IP(EA), eV:	-8.46(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

DOS

IR

Vibrations