Geometry & MOs

Info

ID:

299640

PubChem CID:

117688247

Reduced:

SO4C29H32 (1)

Stoich.:

AB4C29D32 (1)

Weight, g/mol:

537.275133

ΔHf, kcal/mol:

-107.91

Dipole, Da:

5.93

IP(EA), eV:

 -8.71(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC=C(C=C3)C4CC4)C)OC5CCS(=O)(=O)CC5

DOS

IR

Vibrations