Geometry & MOs

Info

ID:	127565
PubChem CID:	51006183
Reduced:	SN3C20H23 (1)
Stoich.:	AB3C20D23 (1)
Weight, g/mol:	383.173273
ΔH_f, kcal/mol:	123.49
Dipole, Da:	4.52
IP(EA), eV:	-8.53(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,5R)-2,4-bis[(3,4-dihydroxyphenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

Drug info:

PubChemData

Smile

C1C=C[C@@H]2[C@@H]1[C@H]3C[C@@H]2[C@H](C3)NC(=S)N/N=C\C=C\C4=CC=CC=C4

DOS

IR

Vibrations