UCSF

ZINC08648800

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 6th, 2007 11 No

Popular Name: 2-mercapto-4,6-dimethylnicotinonitrile 2-mercapto-4,6-dimethylnicotinon…

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CAS Numbers: , 54585-47-6 , [54585-47-6]

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) 1.95 4.65 -49 0 2 -1 37 163.225 0 ↓
Lo Low (pH 4.5-6) 1.95 4.92 -29.5 1 2 0 38 164.233 0 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 275 (dec) KeyOrganics
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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