Geometry & MOs

Info

ID:	418344
PubChem CID:	135104238
Reduced:	O5N8C36H48 (1)
Stoich.:	A5B8C36D48 (1)
Weight, g/mol:	337.153875
ΔH_f, kcal/mol:	-163.91
Dipole, Da:	5.16
IP(EA), eV:	-9.66(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)NCCCCN(CC2=CC=C(C=C2)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)C(=O)CCCN4C=NC=N4

DOS

IR

Vibrations