Geometry & MOs

Info

ID:	127639
PubChem CID:	51009581
Reduced:	SO2N3H25C27 (1)
Stoich.:	AB2C3D25E27 (1)
Weight, g/mol:	310.214409
ΔH_f, kcal/mol:	37.71
Dipole, Da:	7.17
IP(EA), eV:	-8.92(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3R,4R)-3-[(Z)-5-(2-methoxyethoxymethoxy)-4-methylpent-3-enyl]-3-methylbicyclo[2.2.1]heptan-2-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]3C[C@H]([C@@H]2C(=CN3CC4=CC=CC=C4)C#N)C5=CC=CC=C5

DOS

IR

Vibrations