Geometry & MOs

Info

ID:	434244
PubChem CID:	135174486
Reduced:	NSO4C14H19 (1)
Stoich.:	ABC4D14E19 (1)
Weight, g/mol:	514.134714
ΔH_f, kcal/mol:	-125.33
Dipole, Da:	7.73
IP(EA), eV:	-8.63(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one

Drug info:

PubChemData

Smile

CC1[C@H]2[C@](C(=O)N2C)(S(=O)C1=O)[C@H]([C@H]3CCCC=C3)O

DOS

IR

Vibrations