Geometry & MOs

Info

ID:	394241
PubChem CID:	135022607
Reduced:	ON4H23C25 (1)
Stoich.:	AB4C23D25 (1)
Weight, g/mol:	283.157229
ΔH_f, kcal/mol:	116.48
Dipole, Da:	5.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.450417
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,3R,7aS)-4,4-dimethyl-1-phenyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(N1)C2=C(/C(=C\C3=[N+](C4=CC=CC=C4C3(C)C)C)/C2=C(C#N)C#N)O)C

DOS

IR

Vibrations