Geometry & MOs

Info

ID:	449909
PubChem CID:	135302466
Reduced:	F2O4N6H26C29 (1)
Stoich.:	A2B4C6D26E29 (1)
Weight, g/mol:	484.211055
ΔH_f, kcal/mol:	-105.63
Dipole, Da:	6.45
IP(EA), eV:	-9.25(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-[3-[5-(methylamino)-1,3-benzoxazol-2-yl]benzoyl]piperazin-1-yl]-2-phenylacetate

Drug info:

PubChemData

Smile

CC1=NN=C(O1)[C@@H](C2=CC=CC=C2)N3CCN(CC3)C(=O)C4=NC=CC(=C4)C5=NC6=C(O5)C=CC(=C6)OC(C)(F)F

DOS

IR

Vibrations