Geometry & MOs

Info

ID:

145019

PubChem CID:

53448540

Reduced:

ClO2H10C15 (1)

Stoich.:

AB2C10D15 (1)

Weight, g/mol:

310.087495

ΔHf, kcal/mol:

-3.59

Dipole, Da:

1.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.186476

Charge, e:

 -2

Chem-info

IUPAC name:

2-[(4-butoxyphenyl)methylsulfanyl]butanedioate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=CC2=CC=CC=C2Cl)C(=O)[O-]

DOS

IR

Vibrations