Geometry & MOs

Info

ID:

121490

PubChem CID:

50770558

Reduced:

OSN2H11C12 (2)

Stoich.:

ABC2D11E12 (2)

Weight, g/mol:

490.149718

ΔHf, kcal/mol:

49.66

Dipole, Da:

4.41

IP(EA), eV:

 -8.76(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-[(2,5-dimethylphenyl)methylsulfanyl]-8-[(4-propoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

Drug info:

PubChemData

Smile

CCCOC1=CC=C(C=C1)CN2C(=O)C3=C(C=CS3)N4C2=NN=C4SCC5=CC=CC=C5

DOS

IR

Vibrations