Geometry & MOs

Info

ID:

435782

PubChem CID:

135192390

Reduced:

ClO2F3N9H27C28 (1)

Stoich.:

AB2C3D9E27F28 (1)

Weight, g/mol:

648.197584

ΔHf, kcal/mol:

-77.26

Dipole, Da:

3.73

IP(EA), eV:

 -8.12(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5F)Cl)N(/C=C\N)N

DOS

IR

Vibrations