Geometry & MOs

Info

ID:	302737
PubChem CID:	124394023
Reduced:	SN2O5C17H20 (1)
Stoich.:	AB2C5D17E20 (1)
Weight, g/mol:	441.163474
ΔH_f, kcal/mol:	-152.88
Dipole, Da:	4.74
IP(EA), eV:	-8.66(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=CC=C1)NS(=O)(=O)C2=CC(=C(C=C2)OC)OC

DOS

IR

Vibrations