Geometry & MOs

Info

ID:	145059
PubChem CID:	53453426
Reduced:	SN3O5H16C19 (1)
Stoich.:	AB3C5D16E19 (1)
Weight, g/mol:	364.131561
ΔH_f, kcal/mol:	-15.35
Dipole, Da:	10.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.955921
Charge, e:	1

Chem-info

IUPAC name:

[3-(4-chlorophenoxy)-2-hydroxypropyl]-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC(=C(C(=C3)OC)[O-])[N+](=O)[O-])S2

DOS

IR

Vibrations