Geometry & MOs

Info

ID:	136139
PubChem CID:	51986772
Reduced:	FCl2N2O2C23H30 (1)
Stoich.:	AB2C2D2E23F30 (1)
Weight, g/mol:	454.159012
ΔH_f, kcal/mol:	-95.97
Dipole, Da:	5.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.005316
Charge, e:	0

Chem-info

IUPAC name:

N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine

Drug info:

PubChemData

Smile

CCN1CCC[C@@H]1C[NH2+]CC2=CC(=C(C(=C2)Cl)OCC3=C(C=CC=C3Cl)F)OCC

DOS

IR

Vibrations