Geometry & MOs

Info

ID:	227337
PubChem CID:	87561358
Reduced:	ClN2O2H9C10 (1)
Stoich.:	AB2C2D9E10 (1)
Weight, g/mol:	402.204239
ΔH_f, kcal/mol:	-6.79
Dipole, Da:	3.55
IP(EA), eV:	-9.63(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-[(3R,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]but-2-enoic acid

Drug info:

PubChemData

Smile

C1CC(C1)OC2=NC(=NC3=C2OC=C3)Cl

DOS

IR

Vibrations