Geometry & MOs

Info

ID:	196445
PubChem CID:	78827944
Reduced:	ClON6C23H25 (1)
Stoich.:	ABC6D23E25 (1)
Weight, g/mol:	323.257277
ΔH_f, kcal/mol:	59.38
Dipole, Da:	8.47
IP(EA), eV:	-8.93(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylbutan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)N(CCC#N)C(=O)CN2CCC(CC2)C3=NN=C4N3C=CC=C4)Cl

DOS

IR

Vibrations