Geometry & MOs

Info

ID:

186147

PubChem CID:

77396306

Reduced:

SO6N8C43H48 (1)

Stoich.:

AB6C8D43E48 (1)

Weight, g/mol:

452.11108

ΔHf, kcal/mol:

-131.5

Dipole, Da:

10.35

IP(EA), eV:

 -8.91(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 2-(7-bromo-3-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-yl)pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC4=C(C=C3)C=C(C=C4)C5=CC6=C(C=C5)S(=O)(=O)N=C(N6)C7CCCN7C(=O)C(C8=CCCC=C8)N)NC(=O)OC

DOS

IR

Vibrations