Geometry & MOs

Info

ID:

138221

PubChem CID:

52329664

Reduced:

ClOS2N4H19C24 (1)

Stoich.:

ABC2D4E19F24 (1)

Weight, g/mol:

494.077966

ΔHf, kcal/mol:

114.12

Dipole, Da:

7.74

IP(EA), eV:

 -8.45(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9S,10R,11S)-4-chloro-9-(2-fluorophenyl)-11-(4-fluorophenyl)-14-methylsulfanyl-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=CC=C(C=C1)[C@H]2[C@H]3[C@H](N4C(=NC(=N4)SC)N=C3C5=C(O2)C=CC(=C5)Cl)C6=CC=CS6

DOS

IR

Vibrations