Geometry & MOs

Info

ID:	414543
PubChem CID:	135087502
Reduced:	FON4C18H23 (1)
Stoich.:	ABC4D18E23 (1)
Weight, g/mol:	301.179027
ΔH_f, kcal/mol:	-29.38
Dipole, Da:	4.18
IP(EA), eV:	-8.85(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-1-methylpyrrole-3-carbonitrile

Drug info:

PubChemData

Smile

COC1=NC(=NC=C1F)NCC2CCCN(C2)CC3=CC=CC=C3

DOS

IR

Vibrations