FKKTLib v2021: details for selected entry

C18 (3526)

FormulaC20H8F12N2O2
MW536.29
InChIKeyQXWYUEJFGMKSMY-UHFFFAOYSA-N
hba4
hbd2
lipinski_violations2
pains_match0
reactivity0
rotatable_bonds4
veber_rule1
b_m_subgroup_collapsed0
drug_score0.083248
logp6.845
mw536.272
molecular_weight536.272
qed_score0.283248
tpsa58.2
s_m_entry_id3526
s_m_subgroup_titletest
s_m_subgroupidtest
nmr_kodani NMR podatkov
nova_ali_stara_spojinaFKKT-FFA knjiznica
smilesO=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
dodaten_komentar0
fizicna_ali_virtualna_spojinafizicen vzorec
koda_racka_1_nuncNU00329478
koda_racka_fkkt48
koda_vialeNUME541175
literaturno_znana_neznana_ali_komercialna_spojinaliteraturno znana
lokacijaFKKT hladilnik 1
masa_mg62
pozicija_v_racku_in_rack48B10
raziskovalecLuka Ciber
raziskovalna_skupinaprof. dr. Jurij Svete
trden_tekoc_vzorec_ali_raztopinaTrdna spojina
velikost_viale1 mL