Geometry & MOs

Info

ID:	136195
PubChem CID:	51995564
Reduced:	NCl2F2O2H20C22 (1)
Stoich.:	AB2C2D2E20F22 (1)
Weight, g/mol:	318.162467
ΔH_f, kcal/mol:	-99.39
Dipole, Da:	7.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.118569
Charge, e:	1

Chem-info

IUPAC name:

[(2R)-butan-2-yl]-[[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methyl]azanium

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C[NH2+]CC2=CC=C(C=C2)F)Cl)OCC3=C(C=C(C=C3)F)Cl

DOS

IR

Vibrations