Geometry & MOs

Info

ID:

192267

PubChem CID:

78250671

Reduced:

N2S2O6H13C18 (1)

Stoich.:

A2B2C6D13E18 (1)

Weight, g/mol:

512.191583

ΔHf, kcal/mol:

-25.54

Dipole, Da:

8.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.052727

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[(7-benzyl-13-tert-butyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,10(15)-trien-3-yl)sulfanyl]acetate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CCCC(=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations