Geometry & MOs

Info

ID:	418272
PubChem CID:	135104036
Reduced:	N3O3C25H29 (1)
Stoich.:	A3B3C25D29 (1)
Weight, g/mol:	336.158626
ΔH_f, kcal/mol:	-83.78
Dipole, Da:	6.01
IP(EA), eV:	-9.55(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylpyrimidin-5-yl]ethanone

Drug info:

PubChemData

Smile

C1CCN(CC1)C(=O)[C@]2(C[C@H]3CC[C@@H]2N3C(=O)C4=CNC(=O)C=C4)CC5=CC=CC=C5

DOS

IR

Vibrations