Geometry & MOs

Info

ID:

185491

PubChem CID:

77303438

Reduced:

F3O6N8C48H55 (1)

Stoich.:

A3B6C8D48E55 (1)

Weight, g/mol:

404.11187

ΔHf, kcal/mol:

-343.28

Dipole, Da:

5.24

IP(EA), eV:

 -8.84(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-(4,6-dimethyl-5,7-dioxo-7aH-triazolo[4,5-d]pyrimidin-4-ium-1-yl)-N-(6-fluoro-5-methoxy-1,3-benzoxazol-2-yl)acetamide

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)CC(C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)C7=CC=C(C=C7)C(F)(F)F)NC(=O)O

DOS

IR

Vibrations