Geometry & MOs

Info

ID:	260747
PubChem CID:	103202618
Reduced:	SN3C12H13 (1)
Stoich.:	AB3C12D13 (1)
Weight, g/mol:	257.132826
ΔH_f, kcal/mol:	85.91
Dipole, Da:	3.37
IP(EA), eV:	-9.13(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile

Drug info:

PubChemData

Smile

CN1C=C(C=C1C#N)CNCC2=CC=CS2

DOS

IR

Vibrations