Geometry & MOs

Info

ID:	152296
PubChem CID:	56311197
Reduced:	ClN4O5C21H23 (1)
Stoich.:	AB4C5D21E23 (1)
Weight, g/mol:	425.195071
ΔH_f, kcal/mol:	-99.27
Dipole, Da:	5.16
IP(EA), eV:	-8.71(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=C(C=C(C=C2)Cl)[N+](=O)[O-])C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations