Geometry & MOs

Info

ID:	233191
PubChem CID:	87793107
Reduced:	PSO2C6H11 (1)
Stoich.:	ABC2D6E11 (1)
Weight, g/mol:	340.118492
ΔH_f, kcal/mol:	-119.98
Dipole, Da:	1.19
IP(EA), eV:	-9.72(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C=CCP(=O)(O)SCC=C

DOS

IR

Vibrations