Geometry & MOs

Info

ID:

185170

PubChem CID:

77265140

Reduced:

O5N8C44H48 (1)

Stoich.:

A5B8C44D48 (1)

Weight, g/mol:

288.127406

ΔHf, kcal/mol:

-56.01

Dipole, Da:

10.49

IP(EA), eV:

 -8.74(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(4-fluorophenyl)-2-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzoxazol-3-yl)propanenitrile

Drug info:

PubChemData

Smile

CN(C)C(C1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC3=CC=C(C=C3)C4=NN=C(O4)C5=CC=C(C=C5)NC(=O)C6CCCN6C(=O)C(C7=CC=CC=C7)N(C)C

DOS

IR

Vibrations