Geometry & MOs

Info

ID:	133699
PubChem CID:	51576546
Reduced:	SO2N3F4H8C13 (1)
Stoich.:	AB2C3D4E8F13 (1)
Weight, g/mol:	350.126657
ΔH_f, kcal/mol:	-186.21
Dipole, Da:	2.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.908245
Charge, e:	0

Chem-info

IUPAC name:

(3aR,5R,7aS)-2-(3-nitrophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)F)NC(=O)CSC2=NC(=CC(=N2)[O-])C(F)(F)F

DOS

IR

Vibrations