Geometry & MOs

Info

ID:	360795
PubChem CID:	127301440
Reduced:	N2S2O3C13H16 (1)
Stoich.:	A2B2C3D13E16 (1)
Weight, g/mol:	384.183127
ΔH_f, kcal/mol:	-48.62
Dipole, Da:	3.38
IP(EA), eV:	-9.19(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1C2=C(CCN1S(=O)(=O)CC3=CC(=NO3)C)SC=C2

DOS

IR

Vibrations