Geometry & MOs

Info

ID:	152977
PubChem CID:	56312082
Reduced:	N3O3C25H33 (1)
Stoich.:	A3B3C25D33 (1)
Weight, g/mol:	433.156848
ΔH_f, kcal/mol:	-103.44
Dipole, Da:	5.96
IP(EA), eV:	-8.6(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)NC2=CC=CC=C2C(C)C)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations