Geometry & MOs

Info

ID:	146580
PubChem CID:	53707931
Reduced:	SN2O3C9H17 (1)
Stoich.:	AB2C3D9E17 (1)
Weight, g/mol:	659.178567
ΔH_f, kcal/mol:	-81.34
Dipole, Da:	3.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.778672
Charge, e:	0

Chem-info

IUPAC name:

N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-2,5-bis(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

CC=CC[N+](=CCC([C@@H](C(=O)O)N)S)O

DOS

IR

Vibrations