Geometry & MOs

Info

ID:	1943
PubChem CID:	5404
Reduced:	Cl2O3N5C26H31 (1)
Stoich.:	A2B3C5D26E31 (1)
Weight, g/mol:	531.180395
ΔH_f, kcal/mol:	-39.25
Dipole, Da:	4.88
IP(EA), eV:	-8.28(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine

Drug info:

PubChemData

Smile

CC(C)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl

DOS

IR

Vibrations