Geometry & MOs

Info

ID:	144967
PubChem CID:	53441501
Reduced:	SO3H5F8C13 (1)
Stoich.:	AB3C5D8E13 (1)
Weight, g/mol:	260.076119
ΔH_f, kcal/mol:	-415.48
Dipole, Da:	2.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.110853
Charge, e:	0

Chem-info

IUPAC name:

4-(difluoromethyl)-6-(2-methylphenyl)-2-oxo-1H-pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2(C(=C(C(=C(C2(C(F)(F)F)F)F)F)F)F)S(=O)(=O)[O-]

DOS

IR

Vibrations