Geometry & MOs

Info

ID:

297272

PubChem CID:

117614320

Reduced:

N8O63C108H154 (1)

Stoich.:

A8B63C108D154 (1)

Weight, g/mol:

432.188544

ΔHf, kcal/mol:

-2869.48

Dipole, Da:

4.85

IP(EA), eV:

 -9.27(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S)-2-[[(3Z)-3-[amino-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]anilino]methylidene]-2-oxopyridin-4-yl]amino]cyclohexane-1-carbonitrile

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@@H](OC2OCCOCCNC(=O)CCC(CCC(=O)NCCOCCOC3[C@H]([C@H]([C@@H]([C@@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)N)OC(=O)C)(CCC(=O)NCCOCCOC5[C@H]([C@H]([C@@H]([C@@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)OC(=O)N)OC(=O)C)NC(=O)CCNC(=O)OCC7=CC=CC=C7)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)N)OC(=O)C

DOS

IR

Vibrations