Geometry & MOs

Info

ID:

133010

PubChem CID:

51461395

Reduced:

NCl3O4H13C22 (1)

Stoich.:

AB3C4D13E22 (1)

Weight, g/mol:

495.074322

ΔHf, kcal/mol:

-46.7

Dipole, Da:

4.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.769063

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-[[(2R)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=COC(=C1)CN2[C@@H](C(=C(C3=CC=C(C=C3)Cl)[O-])C(=O)C2=O)C4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations