Geometry & MOs

Info

ID:	153186
PubChem CID:	56312338
Reduced:	N3O4C25H33 (1)
Stoich.:	A3B4C25D33 (1)
Weight, g/mol:	417.186398
ΔH_f, kcal/mol:	-134.58
Dipole, Da:	4.83
IP(EA), eV:	-8.52(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)NCCC2=CC=C(C=C2)OC)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations