Geometry & MOs

Info

ID:	138565
PubChem CID:	52385311
Reduced:	NO2C10H10 (1)
Stoich.:	AB2C10D10 (1)
Weight, g/mol:	215.079373
ΔH_f, kcal/mol:	-47.95
Dipole, Da:	5.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.098334
Charge, e:	0

Chem-info

IUPAC name:

(9R,9aR)-9-hydroxy-3,3-dimethyl-7,8,9,9a-tetrahydropyrrolo[2,1-b][1,5,3]dioxazepine-2,5-dione

Drug info:

PubChemData

Smile

C1=CC2=[NH+]C(=O)C=C2C(=C1)CCO

DOS

IR

Vibrations