Geometry & MOs

Info

ID:	40293
PubChem CID:	8143886
Reduced:	SCl2N4C17H23 (1)
Stoich.:	AB2C4D17E23 (1)
Weight, g/mol:	288.159969
ΔH_f, kcal/mol:	53.43
Dipole, Da:	3.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.823698
Charge, e:	1

Chem-info

IUPAC name:

6-ethyl-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one

Drug info:

PubChemData

Smile

CC(C)CN1C(=NN(C1=S)C[NH+]2CCCC2)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations