Geometry & MOs

Info

ID:	151167
PubChem CID:	53790867
Reduced:	S2N3O4H23C28 (1)
Stoich.:	A2B3C4D23E28 (1)
Weight, g/mol:	445.225308
ΔH_f, kcal/mol:	-11.87
Dipole, Da:	3.67
IP(EA), eV:	-8.75(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[2-[1-[3-(cyclopentyloxymethoxy)phenyl]-3-oxocyclohexyl]ethynyl]phenyl]acetamide

Drug info:

PubChemData

Smile

C1C(=C(N2[C@@H](S1)C(C2=O)NC=O)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)SC=CC5=CN=CC=C5

DOS

IR

Vibrations