Geometry & MOs

Info

ID:	46123
PubChem CID:	10522208
Reduced:	ClNSO2H14C19 (1)
Stoich.:	ABCD2E14F19 (1)
Weight, g/mol:	356.100836
ΔH_f, kcal/mol:	-19.79
Dipole, Da:	7.92
IP(EA), eV:	-8.6(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-nitrophenyl)methyl (5R,6S)-3-ethynyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N3C=C(C(=C3S2)CCC(=O)O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations