Geometry & MOs

Info

ID:

395471

PubChem CID:

135025543

Reduced:

PN4O5C53H54 (1)

Stoich.:

AB4C5D53E54 (1)

Weight, g/mol:

350.01537

ΔHf, kcal/mol:

-75.36

Dipole, Da:

3.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.226604

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

Drug info:

PubChemData

Smile

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)N5CCN(CC5)C(=O)C6=CC(=C(C=C6)C(=O)OC)P(C7=CC=CC=C7)C8=CC=CC=C8

DOS

IR

Vibrations