Geometry & MOs

Info

ID:	152303
PubChem CID:	56311206
Reduced:	ClN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	386.231791
ΔH_f, kcal/mol:	-99.74
Dipole, Da:	1.96
IP(EA), eV:	-8.66(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=C(C(=CC=C2)Cl)C)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations