Geometry & MOs

Info

ID:	287337
PubChem CID:	104237785
Reduced:	ClN2O2C13H19 (1)
Stoich.:	AB2C2D13E19 (1)
Weight, g/mol:	304.077869
ΔH_f, kcal/mol:	-76.15
Dipole, Da:	4.76
IP(EA), eV:	-9.22(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-[(1S)-1-aminoethyl]-2-chlorophenoxy]methyl]-4-fluorobenzonitrile

Drug info:

PubChemData

Smile

CCN(C)C(=O)COC1=C(C=C(C=C1)[C@H](C)N)Cl

DOS

IR

Vibrations