Geometry & MOs

Info

ID:	163186
PubChem CID:	57654180
Reduced:	S4N5O13C19H19 (1)
Stoich.:	A4B5C13D19E19 (1)
Weight, g/mol:	341.185175
ΔH_f, kcal/mol:	-141.08
Dipole, Da:	6.72
IP(EA), eV:	-9.06(-2.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-one

Drug info:

PubChemData

Smile

CN/N=C/1\C(=CC2=C(C=C(C(=C2C1=O)N)N=NC3=CC=C(C=C3)S(=O)(=O)CCOSOOO)SOOO)S(=O)(=O)O

DOS

IR

Vibrations