Geometry & MOs

Info

ID:	422219
PubChem CID:	135117430
Reduced:	FN3O3C21H26 (1)
Stoich.:	AB3C3D21E26 (1)
Weight, g/mol:	291.20591
ΔH_f, kcal/mol:	-96.79
Dipole, Da:	5.07
IP(EA), eV:	-9.14(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,6R,7aR)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

Drug info:

PubChemData

Smile

CN(C)C1=NOC(=C1C(=O)N2CCC3(C2)CCCC3)C4=CC(=C(C=C4)F)OC

DOS

IR

Vibrations