Geometry & MOs

Info

ID:

67527

PubChem CID:

46506650

Reduced:

S2N4O5C29H30 (1)

Stoich.:

A2B4C5D29E30 (1)

Weight, g/mol:

594.160677

ΔHf, kcal/mol:

-120.74

Dipole, Da:

5.17

IP(EA), eV:

 -8.49(-1.34)

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-(2,4-dimethoxyphenyl)acetamide

Drug info:

PubChemData

Smile

CC(=O)N1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)NCCC4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5

DOS

IR

Vibrations