Geometry & MOs

Info

ID:

133012

PubChem CID:

51461560

Reduced:

S2O6N9C16H16 (1)

Stoich.:

A2B6C9D16E16 (1)

Weight, g/mol:

495.074322

ΔHf, kcal/mol:

36.91

Dipole, Da:

3.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.777153

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-[[(2S)-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

C[C@@H](C(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)CSC3=NN=NN3C)C(=O)[O-])N4C=C(C=N4)[N+](=O)[O-]

DOS

IR

Vibrations