Geometry & MOs

Info

ID:	170656
PubChem CID:	75263803
Reduced:	N2O2C12H15 (2)
Stoich.:	A2B2C12D15 (2)
Weight, g/mol:	301.153875
ΔH_f, kcal/mol:	-61.05
Dipole, Da:	10.88
IP(EA), eV:	-8.2(-1.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3H-pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(CN2CCOCC2)NCC3=NC(=O)C4=CC(C(=CC4=N3)OC)OC

DOS

IR

Vibrations