Geometry & MOs

Info

ID:	444335
PubChem CID:	135262104
Reduced:	SN2O5C14H15 (1)
Stoich.:	AB2C5D14E15 (1)
Weight, g/mol:	324.077993
ΔH_f, kcal/mol:	-135.32
Dipole, Da:	8.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764390
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-(aminomethyl)-4-oxochromene-6-carbonyl]amino]propane-1-sulfinic acid

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1C(=O)NCCCS(=O)[O-])C(=O)C=C(O2)CN

DOS

IR

Vibrations