Geometry & MOs

Info

ID:	145773
PubChem CID:	53591055
Reduced:	O2N4C17H26 (1)
Stoich.:	A2B4C17D26 (1)
Weight, g/mol:	301.170274
ΔH_f, kcal/mol:	-83.54
Dipole, Da:	5.09
IP(EA), eV:	-9.27(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-(6-fluoropyridin-2-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Drug info:

PubChemData

Smile

C1CCC(CC1)C2=C(C=NN2)C(=O)NCCC(=O)N3CCCC3

DOS

IR

Vibrations