Geometry & MOs

Info

ID:	159685
PubChem CID:	57288624
Reduced:	ClS2O4N5H10C14 (1)
Stoich.:	AB2C4D5E10F14 (1)
Weight, g/mol:	266.188195
ΔH_f, kcal/mol:	18.32
Dipole, Da:	7.7
IP(EA), eV:	-9.42(-2.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,5R)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1=NC2=CC(=C(C=C2N=C1Cl)[N+](=O)[O-])SC3=CC=NC=C3

DOS

IR

Vibrations