Geometry & MOs

Info

ID:	268112
PubChem CID:	103597919
Reduced:	NOC10H14 (2)
Stoich.:	ABC10D14 (2)
Weight, g/mol:	292.088164
ΔH_f, kcal/mol:	-65.75
Dipole, Da:	5.24
IP(EA), eV:	-8.68(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-nitrophenyl)-1-(1,4-thiazepan-4-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1CCCN(C1)CCCNC(=O)C=CC2=CC3=C(C=C2)OCC3

DOS

IR

Vibrations