Geometry & MOs

Info

ID:	139903
PubChem CID:	52615556
Reduced:	ClF2O2N3C21H23 (1)
Stoich.:	AB2C2D3E21F23 (1)
Weight, g/mol:	422.062254
ΔH_f, kcal/mol:	-135.75
Dipole, Da:	5.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759632
Charge, e:	0

Chem-info

IUPAC name:

3-(4-chlorophenyl)sulfanyl-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]propanamide

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[NH+]1CC(=O)NC2=CC(=C(C=C2)F)NC(=O)C3=C(C=C(C=C3)Cl)F

DOS

IR

Vibrations