Geometry & MOs

Info

ID:

435802

PubChem CID:

135192459

Reduced:

O3F5N9C30H30 (1)

Stoich.:

A3B5C9D30E30 (1)

Weight, g/mol:

609.217905

ΔHf, kcal/mol:

-228.77

Dipole, Da:

8.45

IP(EA), eV:

 -8.33(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-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)OC)N(/C=C(/C(F)(F)F)\N)N

DOS

IR

Vibrations