Geometry & MOs

Info

ID:	323385
PubChem CID:	126674656
Reduced:	F3N5O5C21H26 (1)
Stoich.:	A3B5C5D21E26 (1)
Weight, g/mol:	485.188603
ΔH_f, kcal/mol:	-324.95
Dipole, Da:	8.92
IP(EA), eV:	-8.72(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)OC(F)(F)F)NC(=O)NC2CCC(CC2)OC3=NC(=NC=C3)NCCO

DOS

IR

Vibrations