Geometry & MOs

Info

ID:	190731
PubChem CID:	78049483
Reduced:	ClN3O4C22H26 (1)
Stoich.:	AB3C4D22E26 (1)
Weight, g/mol:	491.168599
ΔH_f, kcal/mol:	-160.38
Dipole, Da:	13.31
IP(EA), eV:	-8.71(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-[[(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CCNCC1=CC2=CC3=C(CCC(C4=C3NC(=O)C(C4=O)C(=O)O)C)C=C2N1C.Cl

DOS

IR

Vibrations