Geometry & MOs

Info

ID:	228730
PubChem CID:	87565630
Reduced:	FSN4O4C27H33 (1)
Stoich.:	ABC4D4E27F33 (1)
Weight, g/mol:	410.175419
ΔH_f, kcal/mol:	-122.98
Dipole, Da:	7.49
IP(EA), eV:	-9.13(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-ethynylpyridin-3-yl)urea

Drug info:

PubChemData

Smile

CCOC(=O)CCCN1C(=CN=N1)/C=C\2/CN(CCC2SC(=O)C)C(C3=CC=CC=C3F)C(=O)C4CC4

DOS

IR

Vibrations