UCSF

ZINC69740014

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 29th, 2011 22 Yes

Popular Name: (2R)-2-[[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-piperidyl]methyl]pentanedinitrile (2R)-2-[[(3S)-3-[(3,5-dimethyl-1…

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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) 0.32 10.31 -69.18 1 6 1 83 301.418 6 ↓
Mid Mid (pH 6-8) 0.32 8.28 -20.42 0 6 0 82 300.41 6 ↓
Lo Low (pH 4.5-6) 0.32 10.74 -111.22 2 6 2 84 302.426 6 ↓

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

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