Geometry & MOs

Info

ID:

435829

PubChem CID:

135192524

Reduced:

ClFO2N10H28C30 (1)

Stoich.:

ABC2D10E28F30 (1)

Weight, g/mol:

601.268049

ΔHf, kcal/mol:

93.7

Dipole, Da:

6.45

IP(EA), eV:

 -8.22(-1.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-10-[4-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(aminomethylidene)-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=C/C(=C/3\C(=NC1=O)C=NN3C)/C(CN2)C)N4C=NC(=CC4=O)C5=C(C=CC(=C5F)Cl)N6C=C(N=N6)C#N

DOS

IR

Vibrations