Geometry & MOs

Info

ID:	399588
PubChem CID:	135041090
Reduced:	NO4C9H16 (1)
Stoich.:	AB4C9D16 (1)
Weight, g/mol:	193.110279
ΔH_f, kcal/mol:	-174.18
Dipole, Da:	3.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754789
Charge, e:	0

Chem-info

IUPAC name:

(3aS,4R,7aR)-4,7a-dimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-4-carbonitrile

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H]([CH2-])C(=O)OC

DOS

IR

Vibrations