Geometry & MOs

Info

ID:	420655
PubChem CID:	135114618
Reduced:	OF2N5C23H23 (1)
Stoich.:	AB2C5D23E23 (1)
Weight, g/mol:	355.1606
ΔH_f, kcal/mol:	-48.24
Dipole, Da:	2.72
IP(EA), eV:	-9.33(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-thiophen-3-ylpropan-1-one

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C(F)F)C(=O)N2CCCC3(C2)CCC4=CN=C(N=C34)C5=CC=CC=C5

DOS

IR

Vibrations