Geometry & MOs

Info

ID:

325763

PubChem CID:

126684835

Reduced:

F2S2O6N8C53H60 (1)

Stoich.:

A2B2C6D8E53F60 (1)

Weight, g/mol:

416.196074

ΔHf, kcal/mol:

-194.0

Dipole, Da:

4.48

IP(EA), eV:

 -8.59(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-[4-(ethylideneamino)-3-(methylideneamino)phenyl]pyrimidin-4-amine

Drug info:

PubChemData

Smile

COC(=O)N[C@@H](CCSC)C(=O)N1C[C@@H](C[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CC5=CCC=C4CCC6=CC(=C(CC5)C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9C[C@H](CN9C(=O)[C@H](CCSC)NC(=O)OC)F)F

DOS

IR

Vibrations