Geometry & MOs

Info

ID:	321741
PubChem CID:	126666916
Reduced:	S2N3O4C12H15 (1)
Stoich.:	A2B3C4D12E15 (1)
Weight, g/mol:	494.168951
ΔH_f, kcal/mol:	-131.14
Dipole, Da:	8.38
IP(EA), eV:	-9.12(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-4-fluoro-2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C1CC(OC1)C(=O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N

DOS

IR

Vibrations