Geometry & MOs

Info

ID:	83189
PubChem CID:	49857262
Reduced:	O2C9H14 (1)
Stoich.:	A2B9C14 (1)
Weight, g/mol:	287.01571
ΔH_f, kcal/mol:	-104.75
Dipole, Da:	2.75
IP(EA), eV:	-10.23(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3aS,4R,5S,7aS)-7-bromo-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile

Drug info:

PubChemData

Smile

C[C@@H]1CC(=O)CC(=O)C[C@@H]1C

DOS

IR

Vibrations