Geometry & MOs

Info

ID:

435788

PubChem CID:

135192414

Reduced:

ClF2O3N9C30H32 (1)

Stoich.:

AB2C3D9E30F32 (1)

Weight, g/mol:

653.2129

ΔHf, kcal/mol:

-90.65

Dipole, Da:

2.82

IP(EA), eV:

 -8.56(-0.9)

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]-5-methoxy-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3CCO)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(/C(F)F)\N)N

DOS

IR

Vibrations