Geometry & MOs

Info

ID:

169096

PubChem CID:

75063300

Reduced:

N3O5C28H34 (1)

Stoich.:

A3B5C28D34 (1)

Weight, g/mol:

315.060839

ΔHf, kcal/mol:

-127.63

Dipole, Da:

4.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.789299

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole;chloride

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)C2C(=C(C3=CC4=C(C=C3)OCCO4)O)C(=O)C(=O)N2CCC[NH+]5CCNC5

DOS

IR

Vibrations