Geometry & MOs

Info

ID:	176906
PubChem CID:	76109535
Reduced:	F2N2O7C16H21 (1)
Stoich.:	A2B2C7D16E21 (1)
Weight, g/mol:	530.09145
ΔH_f, kcal/mol:	-389.47
Dipole, Da:	5.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.898078
Charge, e:	0

Chem-info

IUPAC name:

(4-methoxyphenyl)methyl 3-(acetyloxymethyl)-7-[(4-chlorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)OCN1C(=O)C(=C)C=[N+](C1=O)C2C(C(C(O2)CO)O)(F)F

DOS

IR

Vibrations