Geometry & MOs

Info

ID:	359529
PubChem CID:	127298803
Reduced:	SN3O4C17H31 (1)
Stoich.:	AB3C4D17E31 (1)
Weight, g/mol:	253.215413
ΔH_f, kcal/mol:	-180.97
Dipole, Da:	11.78
IP(EA), eV:	-8.75(0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)N(CC2CCCO2)C3CCS(=O)(=O)C3)C

DOS

IR

Vibrations