Geometry & MOs

Info

ID:	152409
PubChem CID:	56311330
Reduced:	ClN3O3C21H24 (1)
Stoich.:	AB3C3D21E24 (1)
Weight, g/mol:	426.19032
ΔH_f, kcal/mol:	-90.6
Dipole, Da:	3.12
IP(EA), eV:	-8.58(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-methyl-4-[3-(4-nitroanilino)-3-oxopropyl]piperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=CC=CC=C2Cl)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations