Geometry & MOs

Info

ID:

145067

PubChem CID:

53455210

Reduced:

N2O3C13H17 (1)

Stoich.:

A2B3C13D17 (1)

Weight, g/mol:

393.178279

ΔHf, kcal/mol:

-107.79

Dipole, Da:

3.61

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755395

Charge, e:

 1

Chem-info

IUPAC name:

12-ethyl-3-(4-ethylpiperazin-4-ium-1-yl)-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

Drug info:

PubChemData

Smile

CCCNC(=O)NC(CC1=CC=CC=C1)C(=O)[O-]

DOS

IR

Vibrations