Geometry & MOs

Info

ID:	444599
PubChem CID:	135262998
Reduced:	SN2O5C26H30 (1)
Stoich.:	AB2C5D26E30 (1)
Weight, g/mol:	439.238353
ΔH_f, kcal/mol:	-166.79
Dipole, Da:	5.98
IP(EA), eV:	-8.94(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propyl]amino]cyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C(C2=CC=C(O2)C)NC(=O)CC3=CC(=C(C=C3)O)N4CCS(=O)(=O)CC4)C

DOS

IR

Vibrations