Geometry & MOs

Info

ID:	68265
PubChem CID:	46508079
Reduced:	NOSH17C19 (1)
Stoich.:	ABCD17E19 (1)
Weight, g/mol:	462.01889
ΔH_f, kcal/mol:	34.03
Dipole, Da:	3.0
IP(EA), eV:	-8.98(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3-iodoanilino)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC=C2/C=C/C(=O)NCCC3=CC=CS3

DOS

IR

Vibrations