Geometry & MOs

Info

ID:	192833
PubChem CID:	78317963
Reduced:	SN4O4C27H32 (1)
Stoich.:	AB4C4D27E32 (1)
Weight, g/mol:	360.252526
ΔH_f, kcal/mol:	-104.75
Dipole, Da:	5.45
IP(EA), eV:	-8.4(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[4-(3,6-dimethylpyrazin-2-yl)piperidin-1-yl]azepane-1-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)N2C(=O)C3CCC(CC3NC2=S)C(=O)N4CCN(CC4)C5=CC=CC=C5)OC

DOS

IR

Vibrations