Geometry & MOs

Info

ID:	136170
PubChem CID:	51990772
Reduced:	ClFNO2C23H24 (1)
Stoich.:	ABCD2E23F24 (1)
Weight, g/mol:	444.186095
ΔH_f, kcal/mol:	-50.14
Dipole, Da:	4.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.084093
Charge, e:	1

Chem-info

IUPAC name:

[2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium

Drug info:

PubChemData

Smile

COC1=CC=CC=C1CC[NH2+]CC2=CC=CC=C2OCC3=C(C=C(C=C3)F)Cl

DOS

IR

Vibrations