Geometry & MOs

Info

ID:	84424
PubChem CID:	49866402
Reduced:	SN4O5C13H18 (1)
Stoich.:	AB4C5D13E18 (1)
Weight, g/mol:	312.23006
ΔH_f, kcal/mol:	-148.85
Dipole, Da:	2.6
IP(EA), eV:	-9.26(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(9E,11E,13R)-13-hydroperoxyoctadeca-9,11-dienoic acid

Drug info:

PubChemData

Smile

C1=CN=CC=C1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

DOS

IR

Vibrations