Geometry & MOs

Info

ID:	152665
PubChem CID:	56311694
Reduced:	SF2N3O5C22H25 (1)
Stoich.:	AB2C3D5E22F25 (1)
Weight, g/mol:	447.196963
ΔH_f, kcal/mol:	-259.18
Dipole, Da:	4.16
IP(EA), eV:	-8.51(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=CC=CC=C2S(=O)(=O)C(F)F)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations