Geometry & MOs

Info

ID:	26664
PubChem CID:	794509
Reduced:	BrNSO2C13H18 (1)
Stoich.:	ABCD2E13F18 (1)
Weight, g/mol:	250.077599
ΔH_f, kcal/mol:	-81.57
Dipole, Da:	4.99
IP(EA), eV:	-9.53(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-6-oxo-2-(2-oxopentylsulfanyl)-1H-pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C[C@H]1CCCCN1S(=O)(=O)C2=C(C=CC(=C2)Br)C

DOS

IR

Vibrations