Geometry & MOs

Info

ID:

435803

PubChem CID:

135192461

Reduced:

ClF2O2N9C29H30 (1)

Stoich.:

AB2C2D9E29F30 (1)

Weight, g/mol:

627.143154

ΔHf, kcal/mol:

-47.29

Dipole, Da:

4.76

IP(EA), eV:

 -7.95(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-chloro-6-oxopyrimidin-1-yl]-3,9-dimethyl-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

CC1CCCC(C2=NC=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(/C)\N)N

DOS

IR

Vibrations