Geometry & MOs

Info

ID:	378883
PubChem CID:	134224985
Reduced:	SN7H15C16 (1)
Stoich.:	AB7C15D16 (1)
Weight, g/mol:	353.105879
ΔH_f, kcal/mol:	150.71
Dipole, Da:	5.28
IP(EA), eV:	-8.88(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-oxo-4-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]thiane-4-carbonitrile

Drug info:

PubChemData

Smile

CSN1CC(C1)(C#N)NC2=NC(=NC=C2)C3=CNC4=C3C=CC=N4

DOS

IR

Vibrations