Geometry & MOs

Info

ID:	153070
PubChem CID:	56312196
Reduced:	N3O3C22H25 (1)
Stoich.:	A3B3C22D25 (1)
Weight, g/mol:	398.220557
ΔH_f, kcal/mol:	-46.16
Dipole, Da:	7.07
IP(EA), eV:	-8.49(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CCOC2=CC=CC=C2C#N)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations