Geometry & MOs

Info

ID:

321908

PubChem CID:

126667266

Reduced:

FON2C7H7 (3)

Stoich.:

ABC2D7E7 (3)

Weight, g/mol:

459.238273

ΔHf, kcal/mol:

-177.55

Dipole, Da:

6.19

IP(EA), eV:

 -9.17(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-N-[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine

Drug info:

PubChemData

Smile

C1[C@H](C[C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=C(C=CC(=C5)F)F)F)O)O

DOS

IR

Vibrations