Geometry & MOs

Info

ID:

138213

PubChem CID:

52328619

Reduced:

FOCl2N4H15C24 (1)

Stoich.:

ABC2D4E15F24 (1)

Weight, g/mol:

464.060695

ΔHf, kcal/mol:

58.84

Dipole, Da:

4.76

IP(EA), eV:

 -9.26(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,10S,11R)-4-chloro-9-(2-chlorophenyl)-11-(2-fluorophenyl)-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

C1=CC=C(C(=C1)[C@@H]2[C@@H]3[C@@H](OC4=C(C3=NC5=NC=NN25)C=C(C=C4)Cl)C6=CC=CC=C6Cl)F

DOS

IR

Vibrations