UCSF

ZINC12471987

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 9 Yes

Popular Name: 2-Hydroxyisonicotinonitrile 2-Hydroxyisonicotinonitrile

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CAS Numbers: 94805-51-3 , 95891-29-5 , [94805-51-3]

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) 0.07 1.78 -14.01 1 3 0 57 120.111 0 ↓
Hi High (pH 8-9.5) 0.53 0.65 -34.65 0 3 -1 60 119.103 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 279-281° Oakwood Chemical
MP 285-288° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95%+ Fluorochem
Warnings Irritant Matrix Scientific

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

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