UCSF

ZINC19364546

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 7 Yes

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.08 -5.21 -44.15 5 3 1 60 105.161 4
Hi High (pH 8-9.5) -2.08 -4.02 -33.43 5 3 1 63 105.161 4
Lo Low (pH 4.5-6) -2.08 -3.72 -110.18 6 3 2 64 106.169 4

Vendor Notes

Note Type Comments Provided By
Melting_Point 28? Alfa-Aesar
Melting_Point 28° Alfa-Aesar
Boiling_Point 238-240? Alfa-Aesar
Boiling_Point 238-240° Alfa-Aesar

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.