Geometry & MOs

Info

ID:

308912

PubChem CID:

126531842

Reduced:

N9H13C20 (1)

Stoich.:

A9B13C20 (1)

Weight, g/mol:

600.216428

ΔHf, kcal/mol:

251.47

Dipole, Da:

9.99

IP(EA), eV:

 -8.56(-2.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[5-[3-chloro-4-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)C2=NC=CC3=N/C(=C/4\C5=C(C=CC(=N5)C6=CNN=C6)NN4)/N=C32

DOS

IR

Vibrations