Geometry & MOs

Info

ID:

181429

PubChem CID:

76746622

Reduced:

NO2C12H14 (2)

Stoich.:

AB2C12D14 (2)

Weight, g/mol:

542.232078

ΔHf, kcal/mol:

-103.8

Dipole, Da:

8.67

IP(EA), eV:

 -9.44(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[4-[[5-chloro-4-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C(C3=C(CC2)C=C(C=C3)C(=O)OC)(CC(C)C)C4NC(=O)ON4

DOS

IR

Vibrations