Geometry & MOs

Info

ID:	448170
PubChem CID:	135288959
Reduced:	FON8H31C32 (1)
Stoich.:	ABC8D31E32 (1)
Weight, g/mol:	494.102479
ΔH_f, kcal/mol:	92.14
Dipole, Da:	8.71
IP(EA), eV:	-8.44(-1.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-(azetidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCC(=O)NC1=CN=CC(=C1)C2=CC\3=C(C=C2)NN/C3=C\4/C=C5C(=N4)C=CN=C5C6=CC(=CC(=C6)F)NCCN(C)C

DOS

IR

Vibrations