Geometry & MOs

Info

ID:	324234
PubChem CID:	126677202
Reduced:	ClN3O4C44H46 (1)
Stoich.:	AB3C4D44E46 (1)
Weight, g/mol:	367.146681
ΔH_f, kcal/mol:	-32.56
Dipole, Da:	5.07
IP(EA), eV:	-8.56(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-tert-butyl-2-methyl-4-[(6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)methoxy]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1Cl)C(C)(C)C)OCC2=NN(C3=C2C=CC(=N3)OCCOC4CCCCO4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7

DOS

IR

Vibrations