Geometry & MOs

Info

ID:	153189
PubChem CID:	56312341
Reduced:	ClO3N4C22H23 (1)
Stoich.:	AB3C4D22E23 (1)
Weight, g/mol:	466.258006
ΔH_f, kcal/mol:	-60.36
Dipole, Da:	3.76
IP(EA), eV:	-8.51(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=CC(=O)N3C=C(C=CC3=N2)Cl)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations