Geometry & MOs

Info

ID:	141691
PubChem CID:	52917486
Reduced:	ClF3N5H15C16 (1)
Stoich.:	AB3C5D15E16 (1)
Weight, g/mol:	338.149124
ΔH_f, kcal/mol:	-90.76
Dipole, Da:	3.15
IP(EA), eV:	-8.95(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-hydroxy-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

Drug info:

PubChemData

Smile

CC(C)N1C=NC2=C(N=C(N=C21)Cl)NCC3=CC(=CC=C3)C(F)(F)F

DOS

IR

Vibrations