Geometry & MOs

Info

ID:	444441
PubChem CID:	135262443
Reduced:	FSO3N7H16C18 (1)
Stoich.:	ABC3D7E16F18 (1)
Weight, g/mol:	256.100048
ΔH_f, kcal/mol:	-15.52
Dipole, Da:	4.68
IP(EA), eV:	-8.77(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene

Drug info:

PubChemData

Smile

COC1=CC=CC(=N1)C2=NN3C=C(C=C3C(=N2)NC4=C(C=NC=C4)F)NS(=O)(=O)C

DOS

IR

Vibrations