Geometry & MOs

Info

ID:

85597

PubChem CID:

49877520

Reduced:

ClNO3C16H17 (1)

Stoich.:

ABC3D16E17 (1)

Weight, g/mol:

326.107845

ΔHf, kcal/mol:

61.95

Dipole, Da:

1.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.816746

Charge, e:

 -1

Chem-info

IUPAC name:

N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;chloride

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OCC#CCNCC2=CC=CO2.[Cl-]

DOS

IR

Vibrations