Geometry & MOs

Info

ID:

443980

PubChem CID:

135260922

Reduced:

FO2N5C25H32 (1)

Stoich.:

AB2C5D25E32 (1)

Weight, g/mol:

489.228851

ΔHf, kcal/mol:

-73.4

Dipole, Da:

5.39

IP(EA), eV:

 -8.48(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-amino-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)C[C@@H](C(=O)N(C)CC4CCN(CC4)C)N)F

DOS

IR

Vibrations