Geometry & MOs

Info

ID:

67950

PubChem CID:

46507495

Reduced:

O2S2F3N3H20C26 (1)

Stoich.:

A2B2C3D3E20F26 (1)

Weight, g/mol:

541.110554

ΔHf, kcal/mol:

-137.73

Dipole, Da:

7.48

IP(EA), eV:

 -8.54(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(4-propoxyphenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]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

CCOC1=CC=CC=C1CN2C(=O)C3=C(C4=C(S3)N=CC=C4)N=C2SCC5=CC(=CC=C5)C(F)(F)F

DOS

IR

Vibrations