Geometry & MOs

Info

ID:	189250
PubChem CID:	77833288
Reduced:	PN2O8C24H38 (1)
Stoich.:	AB2C8D24E38 (1)
Weight, g/mol:	333.103479
ΔH_f, kcal/mol:	-374.99
Dipole, Da:	4.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757910
Charge, e:	0

Chem-info

IUPAC name:

3-benzylsulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1CC(N(C1)C(C(CCCCNC(=O)OCC2=CC=CC=C2)O[P+](=O)CCCCCO)O)C(=O)O

DOS

IR

Vibrations