Geometry & MOs

Info

ID:	422125
PubChem CID:	135117255
Reduced:	ON8C14H16 (1)
Stoich.:	AB8C14D16 (1)
Weight, g/mol:	326.210661
ΔH_f, kcal/mol:	95.93
Dipole, Da:	4.11
IP(EA), eV:	-8.65(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC(=O)N3C(=N2)N=CN3)C4=NC=CN=C4

DOS

IR

Vibrations