Geometry & MOs

Info

ID:	392082
PubChem CID:	135012685
Reduced:	NiN4F6O6C34H39 (1)
Stoich.:	AB4C6D6E34F39 (1)
Weight, g/mol:	277.170474
ΔH_f, kcal/mol:	-417.4
Dipole, Da:	6.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.106328
Charge, e:	1

Chem-info

IUPAC name:

(1R,2S,3S,4S)-1-benzyl-1,4-dimethyl-3-phenylazetidin-1-ium-2-carbonitrile

Drug info:

PubChemData

Smile

CCCCN(CCCC)CC(=O)[N-]C1=CC=CC=C1C(=N[C@H]([C@H](C)CC(=O)N2CCOC2=O)C(=O)O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F.[Ni]

DOS

IR

Vibrations