Geometry & MOs

Info

ID:	434354
PubChem CID:	135174755
Reduced:	BrN2O2F3C24H30 (1)
Stoich.:	AB2C2D3E24F30 (1)
Weight, g/mol:	233.14495
ΔH_f, kcal/mol:	-213.86
Dipole, Da:	3.56
IP(EA), eV:	-8.86(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-7-[3-(sulfanylamino)propoxy]heptan-3-one

Drug info:

PubChemData

Smile

CC(C)COC1=CC(=CC(=C1)OCC2=C(C=C(C=C2)C(F)(F)F)Br)CNCC3CCNC3

DOS

IR

Vibrations