Geometry & MOs

Info

ID:	416472
PubChem CID:	135089487
Reduced:	O2N3C22H23 (1)
Stoich.:	A2B3C22D23 (1)
Weight, g/mol:	273.209264
ΔH_f, kcal/mol:	-27.48
Dipole, Da:	5.42
IP(EA), eV:	-8.99(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=CC(=C(N=C2C=C1)C)C(=O)N3C[C@H]([C@@H](C3)O)CC4=CC=CC=N4

DOS

IR

Vibrations