Geometry & MOs

Info

ID:	43364
PubChem CID:	10321179
Reduced:	O2F3N3C24H24 (1)
Stoich.:	A2B3C3D24E24 (1)
Weight, g/mol:	443.193295
ΔH_f, kcal/mol:	-176.57
Dipole, Da:	5.79
IP(EA), eV:	-8.7(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]urea

Drug info:

PubChemData

Smile

C1CN(CCC12CN(C(=O)O2)CC3=C(C=C(C=C3)F)F)CCC4=CNC5=C4C=C(C=C5)F

DOS

IR

Vibrations