Geometry & MOs

Info

ID:

121478

PubChem CID:

50769868

Reduced:

ClO2S2N3H20C26 (1)

Stoich.:

AB2C2D3E20F26 (1)

Weight, g/mol:

499.138819

ΔHf, kcal/mol:

15.33

Dipole, Da:

8.23

IP(EA), eV:

 -8.58(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(4-methylphenyl)methyl]-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C(=O)CSC2=NC3=C(C(=O)N2CC4=CC=CC=C4Cl)SC5=C3C=CC=N5)C

DOS

IR

Vibrations