Geometry & MOs

Info

ID:	416228
PubChem CID:	135089238
Reduced:	NO4C19H29 (1)
Stoich.:	AB4C19D29 (1)
Weight, g/mol:	393.230394
ΔH_f, kcal/mol:	-181.86
Dipole, Da:	5.75
IP(EA), eV:	-8.9(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CCC[C@@]1(CN(CC[C@H]1O)CCOC2=CC=CC=C2CC)C(=O)O

DOS

IR

Vibrations