Geometry & MOs

Info

ID:

215423

PubChem CID:

85084712

Reduced:

O7N10C49H60 (1)

Stoich.:

A7B10C49D60 (1)

Weight, g/mol:

901.344669

ΔHf, kcal/mol:

-234.14

Dipole, Da:

1.59

IP(EA), eV:

 -9.28(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[5-[2-(dimethylaminomethylideneamino)-6-oxo-5H-purin-9-yl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(=O)NC(CC1=CC=CC=C1)C(=O)NC2CCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C2=O)CC4=CC=CC=C4)CC5=CC6=CC=CC=C6C=C5)CCCN=C(N)N

DOS

IR

Vibrations