Geometry & MOs

Info

ID:	302480
PubChem CID:	124361922
Reduced:	FO2N3H20C28 (1)
Stoich.:	AB2C3D20E28 (1)
Weight, g/mol:	425.099811
ΔH_f, kcal/mol:	44.1
Dipole, Da:	3.14
IP(EA), eV:	-8.66(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R,10bR)-3-(4-fluorobenzoyl)-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@@H]2[C@@H](N3[C@H](C2(C#N)C#N)C=CC4=CC=CC=C43)C(=O)C5=CC=C(C=C5)F

DOS

IR

Vibrations