Geometry & MOs

Info

ID:	147779
PubChem CID:	53787437
Reduced:	ON2C24H41 (1)
Stoich.:	AB2C24D41 (1)
Weight, g/mol:	497.071528
ΔH_f, kcal/mol:	-56.88
Dipole, Da:	3.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761333
Charge, e:	0

Chem-info

IUPAC name:

(6S,7R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCC(CCCO)N1CC[N+](=C1)CC2=CC=CC=C2

DOS

IR

Vibrations