Geometry & MOs

Info

ID:	378729
PubChem CID:	134224824
Reduced:	SO2N5C17H17 (1)
Stoich.:	AB2C5D17E17 (1)
Weight, g/mol:	323.120467
ΔH_f, kcal/mol:	29.99
Dipole, Da:	3.07
IP(EA), eV:	-8.91(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile

Drug info:

PubChemData

Smile

C1CS(=O)(=O)CCC1(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=C3

DOS

IR

Vibrations