Geometry & MOs

Info

ID:

435749

PubChem CID:

135192327

Reduced:

ClOF3N7H29C32 (1)

Stoich.:

ABC3D7E29F32 (1)

Weight, g/mol:

637.217986

ΔHf, kcal/mol:

-52.68

Dipole, Da:

10.08

IP(EA), eV:

 -8.93(-1.05)

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]-4,10-dimethyl-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=CC=CC(=C2)C3=C(C=CC(=N3)C)NC1=O)N4CC=C(N=C4)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)C(F)(F)F

DOS

IR

Vibrations