Geometry & MOs

Info

ID:	421005
PubChem CID:	135115190
Reduced:	SN2O4C11H12 (1)
Stoich.:	AB2C4D11E12 (1)
Weight, g/mol:	270.173213
ΔH_f, kcal/mol:	-103.27
Dipole, Da:	6.62
IP(EA), eV:	-10.0(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1[C@]2([C@@]1(CN(C2)CC3=CN=CS3)C(=O)O)C(=O)O

DOS

IR

Vibrations