Geometry & MOs

Info

ID:

67948

PubChem CID:

46507491

Reduced:

ClO2N4H21C23 (1)

Stoich.:

AB2C4D21E23 (1)

Weight, g/mol:

519.084197

ΔHf, kcal/mol:

8.7

Dipole, Da:

6.38

IP(EA), eV:

 -8.5(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propan-2-ylphenyl)methyl]-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

C1CN(CCC1C(=O)NCC2=CC=C(C=C2)Cl)C3=NC=NC4=C3OC5=CC=CC=C54

DOS

IR

Vibrations