Geometry & MOs

Info

ID:	153512
PubChem CID:	56312747
Reduced:	SN2O3F4C20H20 (1)
Stoich.:	AB2C3D4E20F20 (1)
Weight, g/mol:	416.204611
ΔH_f, kcal/mol:	-269.36
Dipole, Da:	7.05
IP(EA), eV:	-9.16(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)(F)F)CC3=CC=CC=C3F

DOS

IR

Vibrations