Geometry & MOs

Info

ID:	80493
PubChem CID:	49834737
Reduced:	BF3O4C17H20 (1)
Stoich.:	AB3C4D17E20 (1)
Weight, g/mol:	469.222864
ΔH_f, kcal/mol:	-386.39
Dipole, Da:	7.13
IP(EA), eV:	-10.02(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-[(3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]-2-(trifluoromethyl)phenyl]propanoate

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(F)(F)F)/C=C/C(=O)OC

DOS

IR

Vibrations