Geometry & MOs

Info

ID:

67505

PubChem CID:

46506598

Reduced:

N3O6C32H35 (1)

Stoich.:

A3B6C32D35 (1)

Weight, g/mol:

469.149384

ΔHf, kcal/mol:

-169.05

Dipole, Da:

6.47

IP(EA), eV:

 -8.16(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-acetyl-5-[(4-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

Drug info:

PubChemData

Smile

CCCC(=O)OCC1=CN=C(C2=C1C=C(C(=NC3=CC=C(C=C3)C(C)C)O2)C(=O)NC4=C(C=C(C=C4)OC)OC)C

DOS

IR

Vibrations