Geometry & MOs

Info

ID:

410147

PubChem CID:

135082938

Reduced:

N2O2H7C8 (1)

Stoich.:

A2B2C7D8 (1)

Weight, g/mol:

527.179146

ΔHf, kcal/mol:

-2.27

Dipole, Da:

6.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.824232

Charge, e:

 0

Chem-info

IUPAC name:

(1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=C(C=C1)O)[N+]#N

DOS

IR

Vibrations