Geometry & MOs

Info

ID:	231246
PubChem CID:	87573173
Reduced:	NPO5C23H49 (1)
Stoich.:	ABC5D23E49 (1)
Weight, g/mol:	358.087495
ΔH_f, kcal/mol:	-303.92
Dipole, Da:	11.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759468
Charge, e:	0

Chem-info

IUPAC name:

5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one

Drug info:

PubChemData

Smile

CCCCCCCC/C=C/CCCCCCCCOOP(=O)(O)OCC[N+](C)(C)C

DOS

IR

Vibrations