Geometry & MOs

Info

ID:	53487
PubChem CID:	14716342
Reduced:	Cl2O5N6H28C47 (1)
Stoich.:	A2B5C6D28E47 (1)
Weight, g/mol:	438.30151
ΔH_f, kcal/mol:	55.5
Dipole, Da:	5.4
IP(EA), eV:	-8.74(-2.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(3-dodecoxypropoxy)propoxy]butane-1-sulfonic acid

Drug info:

PubChemData

Smile

C1=CC=C\2C(=C1)C=C(C(=O)/C2=N\NC3=CC4=C(C=C3)C5=C(C4=O)C=C(C=C5)N/N=C\6/C7=CC=CC=C7C(=CC6=O)C(=O)NC8=CC=CC=C8Cl)C(=O)NC9=CC=CC=C9Cl

DOS

IR

Vibrations