Geometry & MOs

Info

ID:	378798
PubChem CID:	134224898
Reduced:	ON4C14H16 (1)
Stoich.:	AB4C14D16 (1)
Weight, g/mol:	456.119144
ΔH_f, kcal/mol:	36.53
Dipole, Da:	3.1
IP(EA), eV:	-8.59(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-(2,2,2-trifluoroethyl)acetamide

Drug info:

PubChemData

Smile

CCOC(C)N1C=C(C=N1)C2=CNC3=C2C=CC=N3

DOS

IR

Vibrations