Geometry & MOs

Info

ID:	152682
PubChem CID:	56311711
Reduced:	N3O3C21H25 (1)
Stoich.:	A3B3C21D25 (1)
Weight, g/mol:	403.170748
ΔH_f, kcal/mol:	-81.62
Dipole, Da:	4.86
IP(EA), eV:	-8.59(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations