Geometry & MOs

Info

ID:

298696

PubChem CID:

117654019

Reduced:

O3N4F5C31H31 (1)

Stoich.:

A3B4C5D31E31 (1)

Weight, g/mol:

559.0525

ΔHf, kcal/mol:

-309.04

Dipole, Da:

5.34

IP(EA), eV:

 -9.21(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]pyrrolidin-3-yl] acetate

Drug info:

PubChemData

Smile

C1CN(CCC1NC(=O)C2=NC=C(C=C2)C(=O)N3CCC(CC3OC4=CC=CC=C4)C(F)(F)F)CC5=CC(=CC(=C5)F)F

DOS

IR

Vibrations