Geometry & MOs

Info

ID:	39356
PubChem CID:	8140469
Reduced:	FSN3O3C19H25 (1)
Stoich.:	ABC3D3E19F25 (1)
Weight, g/mol:	356.143273
ΔH_f, kcal/mol:	-100.65
Dipole, Da:	3.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.000999
Charge, e:	1

Chem-info

IUPAC name:

[2-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]methyl]phenyl]methyl-dimethylazanium

Drug info:

PubChemData

Smile

C[NH+](C)CC1=CC=CC=C1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N(C)C)F

DOS

IR

Vibrations