Geometry & MOs

Info

ID:	314850
PubChem CID:	126623713
Reduced:	OC3H4 (4)
Stoich.:	AB3C4 (4)
Weight, g/mol:	517.199301
ΔH_f, kcal/mol:	-137.29
Dipole, Da:	1.64
IP(EA), eV:	-8.37(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1R)-1-(4-anilino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-(2-hydroxyethyl)azetidin-3-yl]-3-methoxybenzonitrile

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OC)C2OCCCO2

DOS

IR

Vibrations