Geometry & MOs

Info

ID:	154522
PubChem CID:	56313979
Reduced:	N2F3O4C23H33 (1)
Stoich.:	A2B3C4D23E33 (1)
Weight, g/mol:	447.207053
ΔH_f, kcal/mol:	-341.06
Dipole, Da:	3.81
IP(EA), eV:	-8.86(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCNC(=O)C1CCN(CC1)C(=O)CCC2=CC(=C(C=C2)OCC(F)(F)F)OC

DOS

IR

Vibrations