Geometry & MOs

Info

ID:

391825

PubChem CID:

135009954

Reduced:

BrN3O3H17C20 (1)

Stoich.:

AB3C3D17E20 (1)

Weight, g/mol:

349.098394

ΔHf, kcal/mol:

0.78

Dipole, Da:

4.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.797955

Charge, e:

 0

Chem-info

IUPAC name:

6,7-dimethoxy-3-methylsulfonyl-4-phenyl-1,4-dihydro-2,3-benzoxazine

Drug info:

PubChemData

Smile

CCOC(=O)N1C(C(=CC2=CC=CC=C21)Br)/C(=C(/C3=CC=CC=C3)\O)/[N+]#N

DOS

IR

Vibrations