Geometry & MOs

Info

ID:	277215
PubChem CID:	103827338
Reduced:	OSN3C16H17 (1)
Stoich.:	ABC3D16E17 (1)
Weight, g/mol:	274.204513
ΔH_f, kcal/mol:	22.71
Dipole, Da:	8.32
IP(EA), eV:	-8.76(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-2-[(4-ethylphenyl)methylamino]ethanone

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)CNCC2=NC(=O)C3=C(N2)C=CS3

DOS

IR

Vibrations