Geometry & MOs

Info

ID:	39048
PubChem CID:	8138425
Reduced:	ClN3O3H12C13 (1)
Stoich.:	AB3C3D12E13 (1)
Weight, g/mol:	289.088498
ΔH_f, kcal/mol:	-56.08
Dipole, Da:	0.99
IP(EA), eV:	-9.52(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-[4-(methylsulfanylmethyl)benzoyl]-1H-pyrrole-2-carbohydrazide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)OCC(=O)NNC(=O)C2=CC=CN2

DOS

IR

Vibrations