Geometry & MOs

Info

ID:	447680
PubChem CID:	135284745
Reduced:	BrNO3C14H18 (1)
Stoich.:	ABC3D14E18 (1)
Weight, g/mol:	408.252526
ΔH_f, kcal/mol:	-111.13
Dipole, Da:	3.84
IP(EA), eV:	-9.11(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(oxan-4-ylamino)pyridin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

C/C(=C\OC1=CC=C(C=C1)Br)/CC(C)(C)NC(=O)O

DOS

IR

Vibrations