Geometry & MOs

Info

ID:

268019

PubChem CID:

103596386

Reduced:

BrFS2N3O5H21C29 (1)

Stoich.:

ABC2D3E5F21G29 (1)

Weight, g/mol:

615.02974

ΔHf, kcal/mol:

-144.65

Dipole, Da:

5.26

IP(EA), eV:

 -9.18(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@@H]2C3C(C(=O)N(C3=O)C4=CC=C(C=C4)Br)SC5=C2SC(=O)N5CC(=O)NC6=CC=C(C=C6)F

DOS

IR

Vibrations