Geometry & MOs

Info

ID:

443979

PubChem CID:

135260921

Reduced:

SN3O6C31H33 (1)

Stoich.:

AB3C6D31E33 (1)

Weight, g/mol:

453.254003

ΔHf, kcal/mol:

-175.72

Dipole, Da:

9.48

IP(EA), eV:

 -8.85(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(C=CN=C32)OC4=CC=C(C=C4)CC(C(=O)OC)NC(=O)C5CCCCC5

DOS

IR

Vibrations