Geometry & MOs

Info

ID:	441388
PubChem CID:	135234465
Reduced:	N3O9C58H91 (1)
Stoich.:	A3B9C58D91 (1)
Weight, g/mol:	382.039225
ΔH_f, kcal/mol:	-403.88
Dipole, Da:	5.83
IP(EA), eV:	-8.48(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-formyl-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CCCCCOC1=C(C(=CC(=C1)C(=O)C)OCCCCCCCCCCOC2=C(C(=CC(=C2)C(=O)C)OCCCCCCCOC3=CC(=CC(=C3CCCNC)OCC)C(=O)C)CCCNC)CNC

DOS

IR

Vibrations