Geometry & MOs

Info

ID:	414534
PubChem CID:	135087493
Reduced:	NO5C20H27 (1)
Stoich.:	AB5C20D27 (1)
Weight, g/mol:	263.199762
ΔH_f, kcal/mol:	-199.42
Dipole, Da:	5.21
IP(EA), eV:	-8.93(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)OCC(=O)N2CC[C@@H]([C@@](C2)(CC3CC3)C(=O)O)O)C

DOS

IR

Vibrations