Geometry & MOs

Info

ID:	84846
PubChem CID:	49870313
Reduced:	PS3O9C43H58 (1)
Stoich.:	AB3C9D43E58 (1)
Weight, g/mol:	564.41786
ΔH_f, kcal/mol:	-237.5
Dipole, Da:	13.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.809403
Charge, e:	0

Chem-info

IUPAC name:

2-nona-3,5-diynyl-2-pentacosa-10,12-diynylpropanedioic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC#CC#CCCCCCCCCC[P+](C1=CC=C(C=C1)S(=O)(=O)O)(C2=CC=C(C=C2)S(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)O

DOS

IR

Vibrations