Geometry & MOs

Info

ID:	159524
PubChem CID:	57288414
Reduced:	N3O6C28H36 (1)
Stoich.:	A3B6C28D36 (1)
Weight, g/mol:	399.130443
ΔH_f, kcal/mol:	-207.65
Dipole, Da:	4.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755874
Charge, e:	0

Chem-info

IUPAC name:

1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol

Drug info:

PubChemData

Smile

CCOC(=O)C(CCN(C=O)C1=CC=CC=C1)[N+]2(CCC[C@H]2C(=O)OCC3=CC=CC=C3)C(=O)[C@H](C)N

DOS

IR

Vibrations