Geometry & MOs

Info

ID:	152971
PubChem CID:	56312075
Reduced:	FO3N4C23H25 (1)
Stoich.:	AB3C4D23E25 (1)
Weight, g/mol:	417.186398
ΔH_f, kcal/mol:	-64.03
Dipole, Da:	3.79
IP(EA), eV:	-8.6(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=NC(=NO2)C3=CC(=C(C=C3)C)F)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations