Geometry & MOs

Info

ID:	203306
PubChem CID:	79811323
Reduced:	F3N3O3C11H12 (1)
Stoich.:	A3B3C3D11E12 (1)
Weight, g/mol:	239.199762
ΔH_f, kcal/mol:	-190.54
Dipole, Da:	4.13
IP(EA), eV:	-10.33(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one

Drug info:

PubChemData

Smile

CC(C(=O)NCC1=CC=CC=C1[N+](=O)[O-])(C(F)(F)F)N

DOS

IR

Vibrations