Geometry & MOs

Info

ID:	408112
PubChem CID:	135080868
Reduced:	NOH5C6 (2)
Stoich.:	ABC5D6 (2)
Weight, g/mol:	206.094294
ΔH_f, kcal/mol:	11.3
Dipole, Da:	5.76
IP(EA), eV:	-8.6(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=CC2=NC=CN12)C3=CC=CO3

DOS

IR

Vibrations