Geometry & MOs

Info

ID:

67515

PubChem CID:

46506622

Reduced:

ClFS2N3O5H23C27 (1)

Stoich.:

ABC2D3E5F23G27 (1)

Weight, g/mol:

578.046095

ΔHf, kcal/mol:

-182.32

Dipole, Da:

2.76

IP(EA), eV:

 -8.85(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)N1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC4=C(C=CC(=C4)C(=O)OC)OC)C5=CC(=C(C=C5)F)Cl

DOS

IR

Vibrations