Geometry & MOs

Info

ID:	218291
PubChem CID:	85089135
Reduced:	F2S2O3N5C17H21 (1)
Stoich.:	A2B2C3D5E17F21 (1)
Weight, g/mol:	449.19978
ΔH_f, kcal/mol:	-150.88
Dipole, Da:	7.8
IP(EA), eV:	-9.01(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[4-(N-methylanilino)-6-(pyrazolidin-3-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide

Drug info:

PubChemData

Smile

CC(CO)NC1=CC(=NC(=N1)SCC2=C(C(=CC=C2)F)F)NS(=O)(=O)N3CCC3

DOS

IR

Vibrations