Geometry & MOs

Info

ID:	85254
PubChem CID:	49873151
Reduced:	FON8H19C23 (1)
Stoich.:	ABC8D19E23 (1)
Weight, g/mol:	277.167794
ΔH_f, kcal/mol:	57.78
Dipole, Da:	6.86
IP(EA), eV:	-9.41(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-(3-amino-1-hydroxypropyl)phenoxy]methyl]cyclohexan-1-one

Drug info:

PubChemData

Smile

CC(C1=NC2=C(C=C(C=C2)F)C(=C1C3=CC=CC=N3)C(=O)NC)NC4=NC=NC(=C4C#N)N

DOS

IR

Vibrations