UCSF

ZINC13398929

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 18th, 2008 14 Yes

Popular Name: 2-Hydroxy-6-(trifluoromethyl)nicotinamide 2-Hydroxy-6-(trifluoromethyl)nic…

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CAS Numbers: 116548-03-9 , [116548-03-9]

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) 0.56 -1.81 -31.37 2 4 -1 79 205.115 2 ↓
Mid Mid (pH 6-8) 0.10 -0.75 -9.58 3 4 0 76 206.123 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 220-223° Matrix Scientific
melting_point 225 - 227 KeyOrganics
MP 229 - 231 Enamine Building Blocks
MP 229...231 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Fluorochem
Warnings Irritant Matrix Scientific

Activity (Go SEA)

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

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