Geometry & MOs

Info

ID:

170804

PubChem CID:

75282425

Reduced:

ClN3O3C18H18 (1)

Stoich.:

AB3C3D18E18 (1)

Weight, g/mol:

518.286861

ΔHf, kcal/mol:

-49.92

Dipole, Da:

6.34

IP(EA), eV:

 -9.29(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[[3-(cyclopropylmethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CCCC1=C(N(C2=NC=NC(=O)C12)C3=CC=CC=C3Cl)C(=O)OCC

DOS

IR

Vibrations