Geometry & MOs

Info

ID:	399732
PubChem CID:	135042109
Reduced:	NaPO6C9H16 (1)
Stoich.:	ABC6D9E16 (1)
Weight, g/mol:	263.115758
ΔH_f, kcal/mol:	-387.14
Dipole, Da:	6.8
IP(EA), eV:	-9.28(0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (4aS,6S,8aS)-4a-cyano-2-hydroxy-6-methyl-5-oxo-3,4,6,7,8,8a-hexahydronaphthalene-1-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C(=C[O-])P(=O)(OCC)OCC.[Na+]

DOS

IR

Vibrations