Geometry & MOs

Info

ID:

376014

PubChem CID:

134222014

Reduced:

Cl2N2O2F3H21C25 (1)

Stoich.:

A2B2C2D3E21F25 (1)

Weight, g/mol:

561.130313

ΔHf, kcal/mol:

-153.28

Dipole, Da:

6.55

IP(EA), eV:

 -9.76(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)Cl)C(/C=C/C2=CC(=C(C=C2)C(=O)NOCC3=CN=C(C=C3)Cl)C)C(F)(F)F

DOS

IR

Vibrations