Geometry & MOs

Info

ID:	133664
PubChem CID:	51570706
Reduced:	N3O6C20H20 (1)
Stoich.:	A3B6C20D20 (1)
Weight, g/mol:	396.097779
ΔH_f, kcal/mol:	-101.82
Dipole, Da:	6.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.164437
Charge, e:	-1

Chem-info

IUPAC name:

(2R,5S,6S)-3,3-dimethyl-6-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(C=CC(=C3)[N+](=O)[O-])OC2=[NH2+])OC

DOS

IR

Vibrations