Geometry & MOs

Info

ID:	378914
PubChem CID:	134225019
Reduced:	N3H7C8 (2)
Stoich.:	A3B7C8 (2)
Weight, g/mol:	339.115381
ΔH_f, kcal/mol:	131.77
Dipole, Da:	4.53
IP(EA), eV:	-8.86(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC(C1)(C#N)NC2=NC(=NC=C2)C3=C4C=CNC4=NC=C3

DOS

IR

Vibrations