Geometry & MOs

Info

ID:	426088
PubChem CID:	135136759
Reduced:	N3O4C19H29 (1)
Stoich.:	A3B4C19D29 (1)
Weight, g/mol:	482.126944
ΔH_f, kcal/mol:	-127.94
Dipole, Da:	2.53
IP(EA), eV:	-8.24(0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCN1C=C(NN1)COC(C2=CC(=C(C=C2)C)CO)C(C)(C)C(=O)OC

DOS

IR

Vibrations