Geometry & MOs

Info

ID:

435747

PubChem CID:

135192314

Reduced:

O2F5N9H28C29 (1)

Stoich.:

A2B5C9D28E29 (1)

Weight, g/mol:

663.18964

ΔHf, kcal/mol:

-188.19

Dipole, Da:

10.72

IP(EA), eV:

 -8.27(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-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=CC=CC=C5N(/C=C(/C(F)(F)F)\N)N

DOS

IR

Vibrations