Geometry & MOs

Info

ID:	414849
PubChem CID:	135087821
Reduced:	N2O3C18H26 (1)
Stoich.:	A2B3C18D26 (1)
Weight, g/mol:	324.161997
ΔH_f, kcal/mol:	-112.46
Dipole, Da:	3.58
IP(EA), eV:	-9.03(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)C(=O)C3=CC(=CC=C3)OC)CO

DOS

IR

Vibrations