Geometry & MOs

Info

ID:	216963
PubChem CID:	85087040
Reduced:	ClNO3C17H18 (1)
Stoich.:	ABC3D17E18 (1)
Weight, g/mol:	319.108754
ΔH_f, kcal/mol:	-85.52
Dipole, Da:	2.84
IP(EA), eV:	-8.56(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[6-(chloromethyl)-1,3-benzodioxol-5-yl]-2,3,4-triazatricyclo[5.3.1.04,11]undec-2-ene

Drug info:

PubChemData

Smile

COC1=CC(=C2CC3C4C=CC(C5C4(C2=C1O5)CCN3)O)Cl

DOS

IR

Vibrations