Geometry & MOs

Info

ID:	217692
PubChem CID:	85088228
Reduced:	BrN3H19C21 (1)
Stoich.:	AB3C19D21 (1)
Weight, g/mol:	394.181647
ΔH_f, kcal/mol:	151.73
Dipole, Da:	5.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.000515
Charge, e:	0

Chem-info

IUPAC name:

N-[6,6-dimethyl-5-(oxolane-2-carbonyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-3-yl]-3,4-difluorobenzamide

Drug info:

PubChemData

Smile

C=[N+]1C(C(NN1C2=CC=C(C=C2)Br)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations