Geometry & MOs

Info

ID:	179976
PubChem CID:	76560958
Reduced:	FSO2N6C22H23 (1)
Stoich.:	ABC2D6E22F23 (1)
Weight, g/mol:	503.22024
ΔH_f, kcal/mol:	-13.09
Dipole, Da:	4.05
IP(EA), eV:	-8.63(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-hydroxyethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]urea

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1N2CCSCC2)C3=C(C=C(C=C3)N4CC(OC4=O)CN5C=CN=N5)F

DOS

IR

Vibrations