Geometry & MOs

Info

ID:

176272

PubChem CID:

76021704

Reduced:

ClF5O6N10H24C28 (1)

Stoich.:

AB5C6D10E24F28 (1)

Weight, g/mol:

886.447657

ΔHf, kcal/mol:

-334.79

Dipole, Da:

3.74

IP(EA), eV:

 -8.88(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-methyl-N-pyridin-3-yloxyhexa-2,4-dienamide

Drug info:

PubChemData

Smile

COC(=O)NC1=CC2=C(C=C1)C3=CN=C(N3)C(CNC(=O)C(CN2)(F)F)NC(=O)C=CC4=C(C=CC(=C4)Cl)N5C=NN=N5.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations