Geometry & MOs

Info

ID:

85593

PubChem CID:

49877398

Reduced:

Cl2O2N3H16C21 (1)

Stoich.:

A2B2C3D16E21 (1)

Weight, g/mol:

297.136981

ΔHf, kcal/mol:

98.26

Dipole, Da:

5.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.101321

Charge, e:

 -1

Chem-info

IUPAC name:

1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanone;chloride

Drug info:

PubChemData

Smile

CC1=CC(=NO1)NC(=O)C2=C(N=C3C=CC(=CC3=C2C4=CC=CC=C4)Cl)C.[Cl-]

DOS

IR

Vibrations