Geometry & MOs

Info

ID:	157723
PubChem CID:	56436660
Reduced:	ON2C12H12 (2)
Stoich.:	AB2C12D12 (2)
Weight, g/mol:	404.268845
ΔH_f, kcal/mol:	58.56
Dipole, Da:	4.7
IP(EA), eV:	-8.41(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2-piperidin-1-ylquinolin-3-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CNCC2=CC=C(C=C2)N3C=CC=N3)OCC4=CN=CC=C4

DOS

IR

Vibrations