Geometry & MOs

Info

ID:	148827
PubChem CID:	53788496
Reduced:	NSO3H17C19 (1)
Stoich.:	ABC3D17E19 (1)
Weight, g/mol:	310.214409
ΔH_f, kcal/mol:	-66.06
Dipole, Da:	8.73
IP(EA), eV:	-8.92(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-methyl-3-propan-2-ylcyclohexyl) (1R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

Drug info:

PubChemData

Smile

CSC1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=O)CCC(=O)O

DOS

IR

Vibrations