Geometry & MOs

Info

ID:

134300

PubChem CID:

51676030

Reduced:

O2N3H16C17 (1)

Stoich.:

A2B3C16D17 (1)

Weight, g/mol:

412.285169

ΔHf, kcal/mol:

-18.43

Dipole, Da:

1.15

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.093339

Charge, e:

 1

Chem-info

IUPAC name:

(3S,6bR,10aS,11bR)-3-hydroxy-9-[(1S)-1-[(2S,3S,5S)-3-hydroxy-5-methylpiperidin-1-ium-2-yl]ethyl]-10-methyl-1,2,3,4,6,6b,7,8,10a,11b-decahydrobenzo[a]fluoren-11-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCC(=O)NC2=CNC3=CC=CC=[N+]3C2=O

DOS

IR

Vibrations