Geometry & MOs

Info

ID:	400663
PubChem CID:	135048656
Reduced:	BN2S2O6F12H33C43 (1)
Stoich.:	AB2C2D6E12F33G43 (1)
Weight, g/mol:	282.11544
ΔH_f, kcal/mol:	-799.69
Dipole, Da:	4.46
IP(EA), eV:	-9.09(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-[(Z)-2-bromohex-1-enyl]-9-borabicyclo[3.3.1]nonane

Drug info:

Smile

B1(N([C@H]([C@@H](N1S(=O)(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)O/C(=C\CC)/OC/C=C/C6=CC=CC=C6

DOS

IR

Vibrations