Geometry & MOs

Info

ID:

431571

PubChem CID:

135171659

Reduced:

ClPF2N5O7C39H39 (1)

Stoich.:

ABC2D5E7F39G39 (1)

Weight, g/mol:

451.25834

ΔHf, kcal/mol:

-339.49

Dipole, Da:

7.06

IP(EA), eV:

 -8.79(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[3-[(2-cyanopyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CCOP(=O)(COC1=C(C=C2C(=C1)N(C=C2C(=O)C)CC(=O)N3C[C@@H](C[C@H]3C(=O)NC4=CC=CC(=C4F)C5=CC=CC=C5Cl)F)C6=CN=C(N=C6)C)OCC

DOS

IR

Vibrations