Geometry & MOs

Info

ID:

441589

PubChem CID:

135236547

Reduced:

ClFN4O4H22C31 (1)

Stoich.:

ABC4D4E22F31 (1)

Weight, g/mol:

626.286426

ΔHf, kcal/mol:

50.45

Dipole, Da:

4.44

IP(EA), eV:

 -9.27(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide

Drug info:

PubChemData

Smile

CCOC1=C(C=C2C(=C1)N=CC(=C2N(C3=CC=CC=C3)OCC4=CC(=C(C=C4)F)C5=CC=CC=C5Cl)C#N)[N+](=O)[O-]

DOS

IR

Vibrations