Geometry & MOs

Info

ID:	39370
PubChem CID:	8140504
Reduced:	BrFON2C19H20 (1)
Stoich.:	ABCD2E19F20 (1)
Weight, g/mol:	398.280752
ΔH_f, kcal/mol:	-29.05
Dipole, Da:	5.28
IP(EA), eV:	-9.21(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[2-[[[(2S)-2-(adamantane-1-carbonylamino)propanoyl]amino]methyl]phenyl]methyl-dimethylazanium

Drug info:

PubChemData

Smile

CN(C)CC1=CC=CC=C1CNC(=O)/C=C/C2=C(C=CC(=C2)Br)F

DOS

IR

Vibrations