Geometry & MOs

Info

ID:	184583
PubChem CID:	77179198
Reduced:	F2O2N7C27H35 (1)
Stoich.:	A2B2C7D27E35 (1)
Weight, g/mol:	498.250315
ΔH_f, kcal/mol:	-54.05
Dipole, Da:	5.84
IP(EA), eV:	-8.99(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-amino-1-[5-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one

Drug info:

PubChemData

Smile

CC1=NC(=NC=C1OCCC2(CCNCC2C(C)C)C3=CN=NO3)NC4CNCC4C5=C(C=CC(=C5)F)F

DOS

IR

Vibrations