Geometry & MOs

Info

ID:	432671
PubChem CID:	135172807
Reduced:	FN5O8C40H64 (1)
Stoich.:	AB5C8D40E64 (1)
Weight, g/mol:	198.044757
ΔH_f, kcal/mol:	-362.72
Dipole, Da:	7.46
IP(EA), eV:	-9.09(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-chloro-4-methylphenoxy)propan-2-one

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@@H](CC2=C[C@@H]21)[C@@H]([C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3F)C(O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

DOS

IR

Vibrations