Geometry & MOs

Info

ID:	144304
PubChem CID:	53347165
Reduced:	ClON2C14H18 (1)
Stoich.:	ABC2D14E18 (1)
Weight, g/mol:	424.225461
ΔH_f, kcal/mol:	24.63
Dipole, Da:	3.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.859943
Charge, e:	-1

Chem-info

IUPAC name:

1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol;chloride

Drug info:

PubChemData

Smile

CN1CCC(CC1)(C#N)C2=CC=C(C=C2)OC.[Cl-]

DOS

IR

Vibrations