UCSF

ZINC02540004

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 13 Yes

Popular Name: 2,4,5-Trifluoro-3-methylbenzoic acid 2,4,5-Trifluoro-3-methylbenzoic …

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CAS Numbers: 112822-85-2 , [112822-85-2]

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) 2.23 4.88 -42.61 0 2 -1 40 189.112 1 ↓
Hi High (pH 8-9.5) 2.06 7.31 -19.03 1 11 0 112 510.624 6 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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