Geometry & MOs

Info

ID:	419967
PubChem CID:	135110353
Reduced:	SN3O4C17H25 (1)
Stoich.:	AB3C4D17E25 (1)
Weight, g/mol:	325.19026
ΔH_f, kcal/mol:	-131.43
Dipole, Da:	7.69
IP(EA), eV:	-8.99(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-methyl-2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone

Drug info:

PubChemData

Smile

CN1C[C@H]2CN([C@@H](C1)COC2)C(=O)C3=CC=C(C=C3)N(C)S(=O)(=O)C

DOS

IR

Vibrations