Geometry & MOs

Info

ID:	83617
PubChem CID:	49858972
Reduced:	BrFO3C15H18 (1)
Stoich.:	ABC3D15E18 (1)
Weight, g/mol:	451.319878
ΔH_f, kcal/mol:	-153.69
Dipole, Da:	1.72
IP(EA), eV:	-9.68(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R)-N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxy-2,4-dimethyl-3-phenylmethoxypentan-1-imine

Drug info:

PubChemData

Smile

C[C@H](C=CCC(=O)OC)[C@@H](C1=C(C=CC(=C1)F)Br)OC

DOS

IR

Vibrations