Geometry & MOs

Info

ID:	54711
PubChem CID:	17389142
Reduced:	N2O2S2H12C19 (1)
Stoich.:	A2B2C2D12E19 (1)
Weight, g/mol:	419.14339
ΔH_f, kcal/mol:	109.75
Dipole, Da:	2.87
IP(EA), eV:	-8.7(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R,10bS)-3-benzoyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)N=CC3=CC=C(S3)C4=C(C=CS4)[N+](=O)[O-]

DOS

IR

Vibrations