Geometry & MOs

Info

ID:

190920

PubChem CID:

78076404

Reduced:

O21C50H82 (1)

Stoich.:

A21B50C82 (1)

Weight, g/mol:

589.112347

ΔHf, kcal/mol:

-911.08

Dipole, Da:

11.26

IP(EA), eV:

 -8.02(0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O

DOS

IR

Vibrations