Geometry & MOs

Info

ID:	449410
PubChem CID:	135298353
Reduced:	NH9C18 (1)
Stoich.:	AB9C18 (1)
Weight, g/mol:	473.123821
ΔH_f, kcal/mol:	219.81
Dipole, Da:	2.13
IP(EA), eV:	-8.51(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-naphtho[2,3-b][1]benzothiol-3-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C4N2C5=CC#CC=C5C4=CC=C3

DOS

IR

Vibrations