Geometry & MOs

Info

ID:	444049
PubChem CID:	135261169
Reduced:	FO2N5C24H30 (1)
Stoich.:	AB2C5D24E30 (1)
Weight, g/mol:	339.158292
ΔH_f, kcal/mol:	-66.24
Dipole, Da:	2.96
IP(EA), eV:	-8.49(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(dimethylamino)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)C[C@@H](C(=O)N4CCC[C@H](C4)N(C)C)N)F

DOS

IR

Vibrations