Geometry & MOs

Info

ID:

132506

PubChem CID:

51372024

Reduced:

N3C20H22 (1)

Stoich.:

A3B20C22 (1)

Weight, g/mol:

237.078979

ΔHf, kcal/mol:

77.2

Dipole, Da:

1.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.184180

Charge, e:

 0

Chem-info

IUPAC name:

3-benzyl-1,4-benzoxazin-2-one

Drug info:

PubChemData

Smile

CC1CCN(CC1)C2=[NH+]N=C(C3=CC=CC=C32)C4=CC=CC=C4

DOS

IR

Vibrations