Geometry & MOs

Info

ID:

299244

PubChem CID:

117682312

Reduced:

NOH28C32 (2)

Stoich.:

ABC28D32 (2)

Weight, g/mol:

443.145676

ΔHf, kcal/mol:

93.73

Dipole, Da:

1.48

IP(EA), eV:

 -7.8(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(3aR,7aS)-3-(4-acetyl-3-methylphenyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d]imidazol-1-yl]-2-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

CCCCC1=C2C(=CC=C1)C3=C(O2)C(=CC=C3)N(C4=C5C=CC6=C7C5=C(C=CC7=C(C=C6)N(C8=CC=CC9=C8OC1=C(C=CC=C91)CCCC)C1=CC(=CC(=C1)C)C)C=C4)C1=CC(=CC(=C1)C)C

DOS

IR

Vibrations