Geometry & MOs

Info

ID:

436667

PubChem CID:

135207230

Reduced:

FN3O3C25H34 (1)

Stoich.:

AB3C3D25E34 (1)

Weight, g/mol:

685.431553

ΔHf, kcal/mol:

-172.06

Dipole, Da:

6.77

IP(EA), eV:

 -9.14(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethylpyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=N1)F)C2=CN=C(C(=C2N3CCC(CC3)(C)C)C(C(=O)O)OC(C)(C)C)C

DOS

IR

Vibrations