Geometry & MOs

Info

ID:	417890
PubChem CID:	135103018
Reduced:	N2O2C10H13 (2)
Stoich.:	A2B2C10D13 (2)
Weight, g/mol:	272.163711
ΔH_f, kcal/mol:	-80.82
Dipole, Da:	6.73
IP(EA), eV:	-8.97(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyrazine-2-carbonitrile

Drug info:

PubChemData

Smile

CO[C@@H]1CCNC[C@@H]1NC(=O)C2=C(ON=C2N3CCOCC3)C4=CC=CC=C4

DOS

IR

Vibrations