Geometry & MOs

Info

ID:

435750

PubChem CID:

135192328

Reduced:

ClO2F3N7H31C32 (1)

Stoich.:

AB2C3D7E31F32 (1)

Weight, g/mol:

543.214951

ΔHf, kcal/mol:

-129.23

Dipole, Da:

4.02

IP(EA), eV:

 -8.63(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[[(Z)-2-aminoethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-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

CC1CCCC(C2=CC=CC(=C2)C3=C(C=CC(=N3)C)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(/C(F)(F)F)\N)N

DOS

IR

Vibrations