UCSF

ZINC19166957

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2008 5 No

CAS Number: 109-84-2

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) -1.98 -3.75 -34.8 5 3 1 63 77.107 2
Mid Mid (pH 6-8) -1.98 -4.51 -40 5 3 1 60 77.107 2
Mid Mid (pH 6-8) -1.98 -4.39 -6.85 4 3 0 58 76.099 2

Vendor Notes

Note Type Comments Provided By
Melting_Point 70? Alfa-Aesar
Melting_Point 70° Alfa-Aesar
BP 160 / 32 TCI
Boiling_Point 218-220? Alfa-Aesar
Boiling_Point 218-220° Alfa-Aesar
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific
Warnings Toxic Matrix Scientific

Activity (Go SEA)

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

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