UCSF

ZINC02243217

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 15th, 2004 11 Yes

Popular Name: 3-Fluoro-5-methylbenzoic acid 3-Fluoro-5-methylbenzoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 518070-19-4 , [518070-19-4]

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) 2.39 1.84 -48.12 0 2 -1 40 153.132 1 ↓
Hi High (pH 8-9.5) 5.93 5.13 -69.55 2 12 -1 161 630.735 6 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 141-143? Alfa-Aesar
Melting_Point 141-143° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Purity 98% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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

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