Geometry & MOs

Info

ID:

303654

PubChem CID:

124490005

Reduced:

N3O4H16C17 (1)

Stoich.:

A3B4C16D17 (1)

Weight, g/mol:

456.360345

ΔHf, kcal/mol:

-18.24

Dipole, Da:

4.49

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.716393

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4aS,6aS,6aS,6bR,8aS,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C([N+](=O)C2=CC=CC=C2N1O)C(=O)NC3=CC=CC=C3OC

DOS

IR

Vibrations