Geometry & MOs

Info

ID:	322923
PubChem CID:	126671585
Reduced:	ON2C10H16 (1)
Stoich.:	AB2C10D16 (1)
Weight, g/mol:	247.148476
ΔH_f, kcal/mol:	-34.57
Dipole, Da:	6.61
IP(EA), eV:	-8.9(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-fluoro-5-methylphenyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]triazolo[4,3-a]azepine

Drug info:

PubChemData

Smile

CC1=CC(=O)NN1C2CCCCC2

DOS

IR

Vibrations