Geometry & MOs

Info

ID:

299645

PubChem CID:

117688263

Reduced:

F2O4N5C26H29 (1)

Stoich.:

A2B4C5D26E29 (1)

Weight, g/mol:

541.250061

ΔHf, kcal/mol:

-198.45

Dipole, Da:

5.02

IP(EA), eV:

 -9.35(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(1S,3R,4S)-3-fluoro-4-[[(2S)-2-hydroxypropanoyl]amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C2=C(N1)C(=NC=N2)C3=C(C=CC(=C3)F)OCC4CC4)C(=O)N[C@@H]5C[C@H](C[C@H]5F)NC(=O)[C@H](C)O

DOS

IR

Vibrations