Geometry & MOs

Info

ID:	46492
PubChem CID:	10524705
Reduced:	ClSN2O5H15C17 (1)
Stoich.:	ABC2D5E15F17 (1)
Weight, g/mol:	394.04159
ΔH_f, kcal/mol:	-128.93
Dipole, Da:	5.85
IP(EA), eV:	-9.34(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,3S,4S,4aR)-3-(bromomethyl)-1-methoxy-4a-methyl-6-oxo-1,3,4,5-tetrahydrocyclopenta[c]pyran-4-yl] benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)N2CC/C(=N\OS(=O)(=O)O)/C3=C2C=C(C=C3)Cl

DOS

IR

Vibrations