Geometry & MOs

Info

ID:

121477

PubChem CID:

50769862

Reduced:

OS2N3H23C26 (1)

Stoich.:

AB2C3D23E26 (1)

Weight, g/mol:

505.068547

ΔHf, kcal/mol:

51.21

Dipole, Da:

6.28

IP(EA), eV:

 -8.53(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(2-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)-2-oxoethyl]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

CCC1=CC=C(C=C1)CN2C(=O)C3=C(C4=C(S3)N=CC=C4)N=C2SCC5=CC=CC=C5C

DOS

IR

Vibrations