Geometry & MOs

Info

ID:

329289

PubChem CID:

126734099

Reduced:

O24C85H86 (1)

Stoich.:

A24B85C86 (1)

Weight, g/mol:

674.315201

ΔHf, kcal/mol:

-816.35

Dipole, Da:

2.79

IP(EA), eV:

 -9.65(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2R)-6-(hex-5-enoylamino)hexan-2-yl]-4-[[2-(2-methylpropanoylamino)-4-oxo-1H-pteridin-6-yl]methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]benzamide

Drug info:

PubChemData

Smile

CC(COC1C(C(C(C(O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(C(C(C(O)OCCCCCCCCC=C)O)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)OC(=O)C1=CC=CC=C1)O

DOS

IR

Vibrations