Geometry & MOs

Info

ID:	416655
PubChem CID:	135089962
Reduced:	FN3O5C23H28 (1)
Stoich.:	AB3C5D23E28 (1)
Weight, g/mol:	298.168128
ΔH_f, kcal/mol:	-194.09
Dipole, Da:	7.34
IP(EA), eV:	-9.24(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)N1CC2(CCCN(C2)C3=NOC(=C3C(=O)O)C4=CC(=C(C=C4)F)OC)CCC1=O

DOS

IR

Vibrations