Geometry & MOs

Info

ID:	218355
PubChem CID:	85089220
Reduced:	NO2C30H45 (1)
Stoich.:	AB2C30D45 (1)
Weight, g/mol:	451.020945
ΔH_f, kcal/mol:	-69.62
Dipole, Da:	13.4
IP(EA), eV:	-7.46(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-tert-butyl 7-chloro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCN1C=CC(=CC=C2C=CC(=O)C(=C2)OC)C=C1

DOS

IR

Vibrations