Geometry & MOs

Info

ID:	391323
PubChem CID:	135004335
Reduced:	NF3O3H8C11 (1)
Stoich.:	AB3C3D8E11 (1)
Weight, g/mol:	319.14514
ΔH_f, kcal/mol:	-222.98
Dipole, Da:	2.49
IP(EA), eV:	-10.1(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-1-octyl-4H-chromeno[3,4-d]triazole

Drug info:

PubChemData

Smile

CO[C@](C1=CC=CC=C1)(C(=O)N=C=O)C(F)(F)F

DOS

IR

Vibrations