Geometry & MOs

Info

ID:

435834

PubChem CID:

135192536

Reduced:

Cl2F2O2N9H27C28 (1)

Stoich.:

A2B2C2D9E27F28 (1)

Weight, g/mol:

645.188275

ΔHf, kcal/mol:

-33.65

Dipole, Da:

6.53

IP(EA), eV:

 -8.63(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-(1H-pyrazol-5-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

CC1C(CCC(C2=NC=CC(=C2)C3=C(C=NN3C)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5F)Cl)N(/C=C(\N)/Cl)N)F

DOS

IR

Vibrations