Geometry & MOs

Info

ID:	56772
PubChem CID:	22389612
Reduced:	NaSH5N5O5C10 (1)
Stoich.:	ABC5D5E5F10 (1)
Weight, g/mol:	317.173942
ΔH_f, kcal/mol:	-67.87
Dipole, Da:	8.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.914502
Charge, e:	0

Chem-info

IUPAC name:

1-(2,4-diaminophenoxy)-3-[(4-methoxyphenyl)methylamino]propan-2-ol

Drug info:

PubChemData

Smile

C1C(=S)NC(=O)N(C1=O)C2=CC=C(C3=NON=C23)[N+](=O)[O-].[Na+]

DOS

IR

Vibrations