Geometry & MOs

Info

ID:	192245
PubChem CID:	78248784
Reduced:	O2F3N3C25H29 (1)
Stoich.:	A2B3C3D25E29 (1)
Weight, g/mol:	407.12902
ΔH_f, kcal/mol:	-162.84
Dipole, Da:	8.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762011
Charge, e:	1

Chem-info

IUPAC name:

[1-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-phenylethyl]azanium

Drug info:

PubChemData

Smile

CC1=C(C2=C(N1C)C=CC(=C2)OC)C(=O)C(C)[NH+]3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F

DOS

IR

Vibrations