Geometry & MOs

Info

ID:

192258

PubChem CID:

78250438

Reduced:

N3O3S3H14C20 (1)

Stoich.:

A3B3C3D14E20 (1)

Weight, g/mol:

516.201754

ΔHf, kcal/mol:

58.47

Dipole, Da:

5.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.806103

Charge, e:

 0

Chem-info

IUPAC name:

7-benzyl-3-benzylsulfanyl-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,10(15)-trien-8-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CS3)C=C4C(=O)N(C(=S)S4)CCC(=O)[O-]

DOS

IR

Vibrations