Geometry & MOs

Info

ID:	37711
PubChem CID:	8023486
Reduced:	O2N3C24H28 (1)
Stoich.:	A2B3C24D28 (1)
Weight, g/mol:	417.092932
ΔH_f, kcal/mol:	-14.1
Dipole, Da:	6.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.242414
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-sulfamoylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@H](CNC(=O)C2=CC=CC3=C2N=CC=C3)[NH+]4CCCCC4

DOS

IR

Vibrations