Geometry & MOs

Info

ID:	391121
PubChem CID:	135002936
Reduced:	ON4H20C23 (1)
Stoich.:	AB4C20D23 (1)
Weight, g/mol:	326.118795
ΔH_f, kcal/mol:	74.97
Dipole, Da:	3.68
IP(EA), eV:	-9.16(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H]2C([C@]3(C4N2CCC4)C5=CC=CC=C5NC3=O)(C#N)C#N

DOS

IR

Vibrations