Geometry & MOs

Info

ID:

174605

PubChem CID:

75792191

Reduced:

ClN2O3C16H26 (1)

Stoich.:

AB2C3D16E26 (1)

Weight, g/mol:

328.15537

ΔHf, kcal/mol:

-105.17

Dipole, Da:

5.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752362

Charge, e:

 0

Chem-info

IUPAC name:

3-chloro-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)CC2C(CCC3C2OC=C(C3=O)Cl)O

DOS

IR

Vibrations