Geometry & MOs

Info

ID:

6466

PubChem CID:

68692

Reduced:

SN4O4C20H22 (1)

Stoich.:

AB4C4D20E22 (1)

Weight, g/mol:

414.136176

ΔHf, kcal/mol:

-101.72

Dipole, Da:

5.75

IP(EA), eV:

 -9.18(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7R)-3-methyl-8-oxo-7-[[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=C(C=C3)C4=NCCCN4)SC1)C(=O)O

DOS

IR

Vibrations