Geometry & MOs

Info

ID:	378719
PubChem CID:	134224814
Reduced:	NOC5H6 (2)
Stoich.:	ABC5D6 (2)
Weight, g/mol:	352.147016
ΔH_f, kcal/mol:	-70.2
Dipole, Da:	5.46
IP(EA), eV:	-9.82(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=N1)C)C(=O)NC(=O)C

DOS

IR

Vibrations