Geometry & MOs

Info

ID:	325295
PubChem CID:	126682513
Reduced:	N4O4C25H30 (1)
Stoich.:	A4B4C25D30 (1)
Weight, g/mol:	419.19574
ΔH_f, kcal/mol:	-112.48
Dipole, Da:	9.13
IP(EA), eV:	-8.66(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-[4-(7-methyl-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-2-yl)butanoyl]piperidin-4-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)C2CCN(CC2)C(=O)CCCC3=NC(=O)C4=C(N3)N(C=C4)C)OC

DOS

IR

Vibrations