Geometry & MOs

Info

ID:

424254

PubChem CID:

135121926

Reduced:

O2H6N6C7 (1)

Stoich.:

A2B6C6D7 (1)

Weight, g/mol:

488.350175

ΔHf, kcal/mol:

110.78

Dipole, Da:

3.35

IP(EA), eV:

 -9.31(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,4aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Drug info:

PubChemData

Smile

C1=CN=C(C=C1C2=NNNN2)C(=O)N=O

DOS

IR

Vibrations