Geometry & MOs

Info

ID:	140088
PubChem CID:	52644446
Reduced:	NSF3O3H10C18 (1)
Stoich.:	ABC3D3E10F18 (1)
Weight, g/mol:	391.146681
ΔH_f, kcal/mol:	-158.5
Dipole, Da:	4.13
IP(EA), eV:	-9.31(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylethanone

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)C(=O)/C(=C/C3=CC=C(C=C3)SC(F)(F)F)/C#N

DOS

IR

Vibrations