Geometry & MOs

Info

ID:	152519
PubChem CID:	56311464
Reduced:	N4O5C22H26 (1)
Stoich.:	A4B5C22D26 (1)
Weight, g/mol:	426.19032
ΔH_f, kcal/mol:	-94.25
Dipole, Da:	6.73
IP(EA), eV:	-8.7(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-methyl-4-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]piperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations