Geometry & MOs

Info

ID:	242233
PubChem CID:	96079706
Reduced:	FOSN3C11H12 (1)
Stoich.:	ABCD3E11F12 (1)
Weight, g/mol:	231.08079
ΔH_f, kcal/mol:	-15.19
Dipole, Da:	2.72
IP(EA), eV:	-8.67(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(S)-(2-fluorophenyl)-hydroxymethyl]-1-methylpyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

CN1C(=NN=C1SC)[C@@H](C2=CC=CC=C2F)O

DOS

IR

Vibrations