Geometry & MOs

Info

ID:	402413
PubChem CID:	135055885
Reduced:	BrNO3C18H20 (1)
Stoich.:	ABC3D18E20 (1)
Weight, g/mol:	250.156895
ΔH_f, kcal/mol:	-86.89
Dipole, Da:	0.72
IP(EA), eV:	-8.24(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one

Drug info:

PubChemData

Smile

CC(C)OC(=O)C(C1=CC=C(C=C1)Br)NC2=CC=C(C=C2)OC

DOS

IR

Vibrations