Geometry & MOs

Info

ID:

138255

PubChem CID:

52334500

Reduced:

O3N4H24C27 (1)

Stoich.:

A3B4C24D27 (1)

Weight, g/mol:

447.065365

ΔHf, kcal/mol:

36.48

Dipole, Da:

6.29

IP(EA), eV:

 -8.73(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,10R,11R)-4-chloro-9-(4-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,13,15-hexaene

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)O[C@H]([C@H]3C2=NC4=NC=NN4[C@H]3C5=CC(=C(C=C5)OC)OC)C6=CC=CC=C6

DOS

IR

Vibrations