Geometry & MOs

Info

ID:	233366
PubChem CID:	89853773
Reduced:	FSN9C22H28 (1)
Stoich.:	ABC9D22E28 (1)
Weight, g/mol:	411.109371
ΔH_f, kcal/mol:	84.5
Dipole, Da:	7.74
IP(EA), eV:	-8.75(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4aR,5S,10bR)-8-fluoro-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid

Drug info:

PubChemData

Smile

CC1(C[C@@H](C[C@H]2N1CCC2)NC3=NC(=NC=C3F)NC4=CC(=CC=C4)N5C(=NN=N5)SC)C

DOS

IR

Vibrations