Geometry & MOs

Info

ID:	412349
PubChem CID:	135085239
Reduced:	SF3N3C24H24 (1)
Stoich.:	AB3C3D24E24 (1)
Weight, g/mol:	230.129337
ΔH_f, kcal/mol:	-71.83
Dipole, Da:	8.89
IP(EA), eV:	-8.68(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(5S)-5-benzyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium

Drug info:

PubChemData

Smile

CN(C)[C@H](C1=CC=CC=C1)[C@H](C2=CC=CC=C2)NC(=S)NC3=CC=C(C=C3)C(F)(F)F

DOS

IR

Vibrations