Geometry & MOs

Info

ID:	152613
PubChem CID:	56311586
Reduced:	N3O5C24H31 (1)
Stoich.:	A3B5C24D31 (1)
Weight, g/mol:	446.135698
ΔH_f, kcal/mol:	-186.84
Dipole, Da:	7.63
IP(EA), eV:	-8.57(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)C2=C(C(=C(N2)C)C(=O)OC)C)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations