Geometry & MOs

Info

ID:

435798

PubChem CID:

135192449

Reduced:

Cl2F2O2N9H25C27 (1)

Stoich.:

A2B2C2D9E25F27 (1)

Weight, g/mol:

613.157135

ΔHf, kcal/mol:

-36.58

Dipole, Da:

2.84

IP(EA), eV:

 -8.47(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10,16-difluoro-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

C1CCC(=O)NC2=C(C3=CC(=NC=C3)C(C1)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(\N)/Cl)N)N(N=C2)C(F)F

DOS

IR

Vibrations