Geometry & MOs

Info

ID:	174285
PubChem CID:	75748492
Reduced:	N2S3C25H29 (1)
Stoich.:	A2B3C25D29 (1)
Weight, g/mol:	455.079208
ΔH_f, kcal/mol:	62.1
Dipole, Da:	3.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.943491
Charge, e:	-1

Chem-info

IUPAC name:

3-(acetyloxymethyl)-7-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

C1CCC2(C(C1)C(C=C(S2)C3=CC=CC=C3)C4=CC=CC=C4)SCC5C[NH+]=C(S5)N

DOS

IR

Vibrations