Geometry & MOs

Info

ID:	41379
PubChem CID:	8145757
Reduced:	ClN3O3C21H22 (1)
Stoich.:	AB3C3D21E22 (1)
Weight, g/mol:	333.122575
ΔH_f, kcal/mol:	-69.81
Dipole, Da:	7.08
IP(EA), eV:	-8.92(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3S,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@H]2CCCN2CC3=NC(=O)C4=C(N3)C=C(C=C4)Cl)OC

DOS

IR

Vibrations