Geometry & MOs

Info

ID:

415087

PubChem CID:

135088073

Reduced:

FN2O2H21C22 (1)

Stoich.:

AB2C2D21E22 (1)

Weight, g/mol:

591.316917

ΔHf, kcal/mol:

-76.51

Dipole, Da:

3.85

IP(EA), eV:

 -9.19(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)F)C(=O)N[C@@H]2COC[C@H]2CC3=CC=NC4=CC=CC=C34

DOS

IR

Vibrations