Geometry & MOs

Info

ID:

7382

PubChem CID:

72318

Reduced:

N2O2C19H21 (1)

Stoich.:

A2B2C19D21 (1)

Weight, g/mol:

309.160303

ΔHf, kcal/mol:

-26.08

Dipole, Da:

5.37

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.935691

Charge, e:

 1

Chem-info

IUPAC name:

(1S,12S,13R,14S)-15-ethylidene-13-(hydroxymethyl)-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7,16-pentaen-7-ol

Drug info:

PubChemData

Smile

CC=C1C=[N+]2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO

DOS

IR

Vibrations