Geometry & MOs

Info

ID:

435774

PubChem CID:

135192376

Reduced:

ClO3F4N10H31C34 (1)

Stoich.:

AB3C4D10E31F34 (1)

Weight, g/mol:

593.182127

ΔHf, kcal/mol:

-143.09

Dipole, Da:

7.18

IP(EA), eV:

 -8.6(-1.22)

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]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C3=NN(C=C3NC1=O)C4=CC(=NC=C4F)OC)N5C=NC(=CC5=O)C6=C(C=CC(=C6)Cl)N(/C=C(/C(F)(F)F)\N)N

DOS

IR

Vibrations