Geometry & MOs

Info

ID:	152681
PubChem CID:	56311710
Reduced:	ClN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	367.189592
ΔH_f, kcal/mol:	-100.13
Dipole, Da:	4.49
IP(EA), eV:	-8.53(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-(2-anilino-2-oxoethyl)-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations