Geometry & MOs

Info

ID:

121476

PubChem CID:

50769861

Reduced:

S2N3O3H23C27 (1)

Stoich.:

A2B3C3D23E27 (1)

Weight, g/mol:

457.128255

ΔHf, kcal/mol:

-9.95

Dipole, Da:

8.51

IP(EA), eV:

 -8.66(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(4-ethylphenyl)methyl]-4-[(2-methylphenyl)methylsulfanyl]-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

CCC1=CC=C(C=C1)CN2C(=O)C3=C(C4=C(S3)N=CC=C4)N=C2SCC(=O)C5=CC=C(C=C5)OC

DOS

IR

Vibrations