Geometry & MOs

Info

ID:	79541
PubChem CID:	49826121
Reduced:	BrN3O4H14C16 (1)
Stoich.:	AB3C4D14E16 (1)
Weight, g/mol:	402.050813
ΔH_f, kcal/mol:	1.83
Dipole, Da:	7.28
IP(EA), eV:	-9.39(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=C)NNC(=O)C2=CC=C(C=C2)Br)[N+](=O)[O-]

DOS

IR

Vibrations