Geometry & MOs

Info

ID:

435825

PubChem CID:

135192509

Reduced:

ClF2O5N7C30H30 (1)

Stoich.:

AB2C5D7E30F30 (1)

Weight, g/mol:

613.157135

ΔHf, kcal/mol:

-214.95

Dipole, Da:

2.58

IP(EA), eV:

 -8.38(-1.28)

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]-3-(difluoromethyl)-9-methyl-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=NN3C(O)(O)O)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N/C=C(/C(F)F)\N

DOS

IR

Vibrations