Geometry & MOs

Info

ID:	423725
PubChem CID:	135120079
Reduced:	O2N3C24H33 (1)
Stoich.:	A2B3C24D33 (1)
Weight, g/mol:	287.224915
ΔH_f, kcal/mol:	-64.66
Dipole, Da:	8.54
IP(EA), eV:	-9.02(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-[(2,3-dimethylphenyl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

C1CCCN(CC1)CCCC(=O)N[C@H]2COC[C@H]2CC3=CC=NC4=CC=CC=C34

DOS

IR

Vibrations