Geometry & MOs

Info

ID:

312280

PubChem CID:

126604069

Reduced:

O4F5N6C70H75 (1)

Stoich.:

A4B5C6D70E75 (1)

Weight, g/mol:

698.291156

ΔHf, kcal/mol:

-342.65

Dipole, Da:

5.74

IP(EA), eV:

 -7.92(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S,3R,4S,5R)-5-(1-aminoethenyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide

Drug info:

PubChemData

Smile

CC1=CCC2=C(C=C(C=C12)NC(=O)C3CCCN(C3C4=CC=C(C=C4)NC5CCC[C@@H]5C(F)(F)F)C(=O)C6=C(C=CC=C6F)C)C7CCN(C7)C8=CC=CC(=C8)C9[C@H](CCCN9C(=O)C1=C(C=CC=C1F)C)C(=O)NC1=CC=CC(=C1)C(C)(C)C

DOS

IR

Vibrations