Geometry & MOs

Info

ID:	354753
PubChem CID:	127287513
Reduced:	SN3O4C19H23 (1)
Stoich.:	AB3C4D19E23 (1)
Weight, g/mol:	394.24811
ΔH_f, kcal/mol:	-94.95
Dipole, Da:	5.86
IP(EA), eV:	-8.74(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-2-[4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CN(CC1=CC2=C(C=C1)OCO2)C3=C(C=CC=N3)S(=O)(=O)N4CCCCC4

DOS

IR

Vibrations