Geometry & MOs

Info

ID:	423914
PubChem CID:	135120739
Reduced:	N3O3C19H23 (1)
Stoich.:	A3B3C19D23 (1)
Weight, g/mol:	291.231063
ΔH_f, kcal/mol:	-87.53
Dipole, Da:	3.63
IP(EA), eV:	-8.83(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(N=CN1)C(=O)N2CCC3(CC2)C4=C(CCO3)C=C(C=C4)OC

DOS

IR

Vibrations