Geometry & MOs

Info

ID:	446351
PubChem CID:	135274285
Reduced:	ClNOH14C22 (1)
Stoich.:	ABCD14E22 (1)
Weight, g/mol:	320.97893
ΔH_f, kcal/mol:	47.49
Dipole, Da:	1.62
IP(EA), eV:	-8.21(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)NC2=CC3=C(C=C2)OC4=CC=CC5=C4C3=CC=C5)Cl

DOS

IR

Vibrations