Geometry & MOs

Info

ID:

122254

PubChem CID:

50799828

Reduced:

ClS2O3N4H23C26 (1)

Stoich.:

AB2C3D4E23F26 (1)

Weight, g/mol:

538.090011

ΔHf, kcal/mol:

-52.64

Dipole, Da:

5.58

IP(EA), eV:

 -9.01(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[11-acetyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

Drug info:

PubChemData

Smile

CC(=O)N1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)NC4=CC=C(C=C4)Cl)CC5=CC=CC=C5

DOS

IR

Vibrations