Geometry & MOs

Info

ID:	41269
PubChem CID:	8145576
Reduced:	FO2N3C19H23 (1)
Stoich.:	AB2C3D19E23 (1)
Weight, g/mol:	343.169605
ΔH_f, kcal/mol:	-70.86
Dipole, Da:	4.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756047
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7aR)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)C4=CC=C(C=C4)F

DOS

IR

Vibrations