Geometry & MOs

Info

ID:	419037
PubChem CID:	135107373
Reduced:	O3N5C14H17 (1)
Stoich.:	A3B5C14D17 (1)
Weight, g/mol:	387.277344
ΔH_f, kcal/mol:	-61.19
Dipole, Da:	6.22
IP(EA), eV:	-9.57(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[C@@H]2CN(C[C@@H]2O)C(=O)C3=CN=CC(=O)N3

DOS

IR

Vibrations