Geometry & MOs

Info

ID:	56648
PubChem CID:	17504672
Reduced:	SN3O4H13C16 (1)
Stoich.:	AB3C4D13E16 (1)
Weight, g/mol:	417.03381
ΔH_f, kcal/mol:	-16.65
Dipole, Da:	5.29
IP(EA), eV:	-9.5(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-iodo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(CNC(=O)C2=CC3=C(C=C2)N=CS3)O)[N+](=O)[O-]

DOS

IR

Vibrations