Geometry & MOs

Info

ID:

144704

PubChem CID:

53400617

Reduced:

NOSCl2C11H18 (1)

Stoich.:

ABCD2E11F18 (1)

Weight, g/mol:

348.118401

ΔHf, kcal/mol:

-39.45

Dipole, Da:

4.07

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.870639

Charge, e:

 0

Chem-info

IUPAC name:

3-(2-benzhydrylphenyl)sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CCCCCCCC[N+]1=CC(=C(S1=O)Cl)Cl

DOS

IR

Vibrations