Geometry & MOs

Info

ID:	317571
PubChem CID:	126643499
Reduced:	BrFN3O3C16H21 (1)
Stoich.:	ABC3D3E16F21 (1)
Weight, g/mol:	316.141452
ΔH_f, kcal/mol:	-194.14
Dipole, Da:	3.68
IP(EA), eV:	-9.3(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-[[1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylamino]-3-methoxypropan-2-ol

Drug info:

PubChemData

Smile

C[C@]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)NC2=NC(=CC=C2)Br)F

DOS

IR

Vibrations