Geometry & MOs

Info

ID:

185468

PubChem CID:

77302596

Reduced:

F4O5N8C38H42 (1)

Stoich.:

A4B5C8D38E42 (1)

Weight, g/mol:

501.132999

ΔHf, kcal/mol:

-339.16

Dipole, Da:

7.08

IP(EA), eV:

 -8.55(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

Drug info:

PubChemData

Smile

CC1CNCCN1C2=NC=C(C=C2)C(=O)NC3=C(C=C(C(=C3)OC(F)(F)F)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)F

DOS

IR

Vibrations