Geometry & MOs

Info

ID:

173682

PubChem CID:

75668215

Reduced:

S2N3O5H16C20 (1)

Stoich.:

A2B3C5D16E20 (1)

Weight, g/mol:

474.2339

ΔHf, kcal/mol:

-39.25

Dipole, Da:

2.35

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.776960

Charge, e:

 1

Chem-info

IUPAC name:

8-[(4-fluorocyclohexyl)methyl]-14,14-dimethyl-4-piperidin-4-yl-13-oxa-10-thia-3,5,6-triaza-8-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,8,11(16)-tetraen-7-one

Drug info:

PubChemData

Smile

CC1=NN=C(S1)N2C(C(=C(C2=O)[O-])C(=O)C3=CC=CS3)C4=C(C=CC(=C4)OC)OC

DOS

IR

Vibrations