Geometry & MOs

Info

ID:	25658
PubChem CID:	627948
Reduced:	OBr2N3H5C7 (1)
Stoich.:	AB2C3D5E7 (1)
Weight, g/mol:	307.1361
ΔH_f, kcal/mol:	0.77
Dipole, Da:	1.27
IP(EA), eV:	-9.19(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,11,13,17,19,21-nonaene-12-carbonitrile

Drug info:

PubChemData

Smile

CN1C2=NC(=C(C=C2NC1=O)Br)Br

DOS

IR

Vibrations