Geometry & MOs

Info

ID:	414616
PubChem CID:	135087575
Reduced:	N3O3C21H31 (1)
Stoich.:	A3B3C21D31 (1)
Weight, g/mol:	344.151176
ΔH_f, kcal/mol:	-111.22
Dipole, Da:	2.39
IP(EA), eV:	-8.8(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

Drug info:

PubChemData

Smile

CCCN1CC[C@]2(CCCN([C@@H]2C1)CCN3C4=CC=CC=C4OC3=O)CO

DOS

IR

Vibrations