Geometry & MOs

Info

ID:

67528

PubChem CID:

46506654

Reduced:

S2N4O6C29H30 (1)

Stoich.:

A2B4C6D29E30 (1)

Weight, g/mol:

552.130126

ΔHf, kcal/mol:

-166.6

Dipole, Da:

9.32

IP(EA), eV:

 -8.51(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[11-acetyl-4-(4-ethoxyphenyl)-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-fluorophenyl)acetamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=C(C=C(C=C4)OC)OC)SC5=C3CCN(C5)C(=O)C

DOS

IR

Vibrations