Geometry & MOs

Info

ID:	28212
PubChem CID:	826324
Reduced:	ClON2C11H11 (1)
Stoich.:	ABC2D11E11 (1)
Weight, g/mol:	259.089167
ΔH_f, kcal/mol:	-0.78
Dipole, Da:	5.16
IP(EA), eV:	-8.82(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-methylsulfanyl-3,4,6,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,7,9,11(16)-pentaene

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=CN(C=N2)CCO)Cl

DOS

IR

Vibrations