Geometry & MOs

Info

ID:	193720
PubChem CID:	78429477
Reduced:	SO2N3C23H24 (1)
Stoich.:	AB2C3D23E24 (1)
Weight, g/mol:	394.036089
ΔH_f, kcal/mol:	-12.28
Dipole, Da:	6.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763096
Charge, e:	-1

Chem-info

IUPAC name:

2-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N4C(=O)CC(C4=O)[NH+]5CCCCC5

DOS

IR

Vibrations