Geometry & MOs

Info

ID:

229037

PubChem CID:

87566821

Reduced:

ClSF3N4O4C26H29 (1)

Stoich.:

ABC3D4E4F26G29 (1)

Weight, g/mol:

212.128668

ΔHf, kcal/mol:

-164.26

Dipole, Da:

3.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.104325

Charge, e:

 1

Chem-info

IUPAC name:

carboxymethyl(trimethyl)azanium;phenol

Drug info:

PubChemData

Smile

CC1(C(=O)N(C(=O)[N+]1(CC2=CC=NC=C2)OC(=O)C(F)(F)F)C3=CC(=C(C=C3)SCCC4CCCN4C)Cl)C

DOS

IR

Vibrations