Geometry & MOs

Info

ID:	189811
PubChem CID:	77907158
Reduced:	BrSF3N7O7C31H37 (1)
Stoich.:	ABC3D7E7F31G37 (1)
Weight, g/mol:	320.188863
ΔH_f, kcal/mol:	-372.42
Dipole, Da:	1.12
IP(EA), eV:	-8.62(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydrobenzo[b][1]benzazepin-5-ol

Drug info:

PubChemData

Smile

CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OC(=O)C6CCN(CC6)C.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations