Geometry & MOs

Info

ID:	367000
PubChem CID:	127322548
Reduced:	ON5C22H33 (1)
Stoich.:	AB5C22D33 (1)
Weight, g/mol:	345.252861
ΔH_f, kcal/mol:	-18.55
Dipole, Da:	5.04
IP(EA), eV:	-8.31(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-N-[[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl]azepane-1-carboxamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=C(C=CC=N2)CNC(=O)N3CCCC4(C3)CCC=CC4

DOS

IR

Vibrations