Geometry & MOs

Info

ID:	153570
PubChem CID:	56312820
Reduced:	O4N5C22H27 (1)
Stoich.:	A4B5C22D27 (1)
Weight, g/mol:	421.191403
ΔH_f, kcal/mol:	-34.71
Dipole, Da:	4.38
IP(EA), eV:	-9.01(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)C(C)C(=O)N2CCN(CC2)CC3=NC(=NO3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations