Geometry & MOs

Info

ID:

41266

PubChem CID:

8145569

Reduced:

FO2N3C18H19 (1)

Stoich.:

AB2C3D18E19 (1)

Weight, g/mol:

327.138305

ΔHf, kcal/mol:

-38.77

Dipole, Da:

2.76

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758368

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C3=CC=CC=C3OC2=O)C4=CC=C(C=C4)F

DOS

IR

Vibrations