Geometry & MOs

Info

ID:	415646
PubChem CID:	135088645
Reduced:	NO3F4C14H15 (1)
Stoich.:	AB3C4D14E15 (1)
Weight, g/mol:	342.18559
ΔH_f, kcal/mol:	-301.61
Dipole, Da:	4.74
IP(EA), eV:	-9.45(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,6R,7aR)-6-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=C1F)F)CN2CC[C@@H]([C@@H](C2)O)C(=O)O)F)F

DOS

IR

Vibrations