Geometry & MOs

Info

ID:

412233

PubChem CID:

135085117

Reduced:

N3O6C33H38 (1)

Stoich.:

A3B6C33D38 (1)

Weight, g/mol:

734.206444

ΔHf, kcal/mol:

-95.41

Dipole, Da:

9.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.956437

Charge, e:

 0

Chem-info

IUPAC name:

None

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)OC1C2=C(C=CC3=NC=CC(=C32)[C@@H](O1)C4CC5CC[N+]4(CC5C=C)CC6=CC=CC=C6[N+](=O)[O-])OC

DOS

IR

Vibrations