Geometry & MOs

Info

ID:	242633
PubChem CID:	97857635
Reduced:	BrN2O2C15H17 (1)
Stoich.:	AB2C2D15E17 (1)
Weight, g/mol:	289.092578
ΔH_f, kcal/mol:	-40.12
Dipole, Da:	1.55
IP(EA), eV:	-9.22(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3S)-3-acetamido-3-[4-(trifluoromethyl)phenyl]propanoate

Drug info:

PubChemData

Smile

C1COC[C@]1(CNCC2=C3C(=C(C=C2)Br)C=CC=N3)O

DOS

IR

Vibrations