Geometry & MOs

Info

ID:

443966

PubChem CID:

135260837

Reduced:

FSO2N6C26H29 (1)

Stoich.:

ABC2D6E26F29 (1)

Weight, g/mol:

549.285223

ΔHf, kcal/mol:

-30.22

Dipole, Da:

4.55

IP(EA), eV:

 -8.46(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[(3Z)-3-(2-ethyl-1H-pyrazol-3-ylidene)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)C[C@@H](C(=O)N4CCN(CC4)CC5=CSC(=N5)C)N)F

DOS

IR

Vibrations