Geometry & MOs

Info

ID:	134521
PubChem CID:	51710431
Reduced:	ClSN2O3C14H22 (1)
Stoich.:	ABC2D3E14F22 (1)
Weight, g/mol:	471.215806
ΔH_f, kcal/mol:	-101.14
Dipole, Da:	5.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.779136
Charge, e:	2

Chem-info

IUPAC name:

[1-hydroxy-2-(4-phenylpiperazin-1-ium-1-yl)ethylidene]-[3-(3-methoxyphenyl)-4-oxochromen-2-yl]azanium

Drug info:

PubChemData

Smile

C[C@H](CNS(=O)(=O)C1=CC(=C(C=C1)OC)Cl)[NH+]2CCCC2

DOS

IR

Vibrations