Geometry & MOs

Info

ID:	433851
PubChem CID:	135173994
Reduced:	ON6C17H24 (1)
Stoich.:	AB6C17D24 (1)
Weight, g/mol:	312.169859
ΔH_f, kcal/mol:	32.29
Dipole, Da:	7.65
IP(EA), eV:	-8.13(0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]azetidin-1-yl]-3-oxopropanenitrile

Drug info:

PubChemData

Smile

C[C@H]1CN([C@]12CCN(C2)C3=NCN(C4=C3CCN4)C)C(=O)CC#N

DOS

IR

Vibrations