Geometry & MOs

Info

ID:	3119
PubChem CID:	9177
Reduced:	NH13C21 (1)
Stoich.:	AB13C21 (1)
Weight, g/mol:	279.104799
ΔH_f, kcal/mol:	96.81
Dipole, Da:	2.28
IP(EA), eV:	-8.83(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=NC4=C(C=C32)C5=CC=CC=C5C=C4

DOS

IR

Vibrations