Geometry & MOs

Info

ID:	293006
PubChem CID:	117369751
Reduced:	NO4C13H13 (1)
Stoich.:	AB4C13D13 (1)
Weight, g/mol:	247.084458
ΔH_f, kcal/mol:	-84.45
Dipole, Da:	4.33
IP(EA), eV:	-8.99(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

Drug info:

PubChemData

Smile

COCC1=C(C=CC2=C1OCO2)C3(CC3)N=C=O

DOS

IR

Vibrations