Geometry & MOs

Info

ID:	139305
PubChem CID:	52507221
Reduced:	SN4O5H17C21 (1)
Stoich.:	AB4C5D17E21 (1)
Weight, g/mol:	464.148239
ΔH_f, kcal/mol:	-29.1
Dipole, Da:	9.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.846453
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1,2-bis(3-fluorophenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NC3=CC=C(C=C3)C4=NOC(=N4)[O-])OC

DOS

IR

Vibrations