Geometry & MOs

Info

ID:	135768
PubChem CID:	51933566
Reduced:	O2S2N5H18C20 (1)
Stoich.:	A2B2C5D18E20 (1)
Weight, g/mol:	355.04452
ΔH_f, kcal/mol:	79.12
Dipole, Da:	3.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.959410
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-phenylpropanamide

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C(=CO2)CC(=NC3=NC(=C(S3)C4=NNC(=S)N4C5CC5)C)[O-]

DOS

IR

Vibrations