Geometry & MOs

Info

ID:	327874
PubChem CID:	126691194
Reduced:	O2N5H23C24 (1)
Stoich.:	A2B5C23D24 (1)
Weight, g/mol:	554.006998
ΔH_f, kcal/mol:	52.53
Dipole, Da:	5.66
IP(EA), eV:	-9.3(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-[(2S)-2,3-disulfooxypropoxy]-2-(4-sulfooxybutoxy)benzoate

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](CCO1)N2C(=NC3=CN=C4C=CC(=CC4=C32)C#N)CC5=COC(=N5)C6CC6

DOS

IR

Vibrations