Geometry & MOs

Info

ID:	84010
PubChem CID:	49863222
Reduced:	FON5H18C20 (1)
Stoich.:	ABC5D18E20 (1)
Weight, g/mol:	322.092912
ΔH_f, kcal/mol:	26.85
Dipole, Da:	4.48
IP(EA), eV:	-8.57(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(3-hydroxypropoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

Drug info:

PubChemData

Smile

CN1C(=NC2=C(N=CN=C21)NCC3=CC=C(C=C3)OC)C4=CC(=CC=C4)F

DOS

IR

Vibrations