UCSF

ZINC62942369

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 19 Yes

Popular Name: 1-[(2S,5S)-5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]tetrahydrofur 1-[(2S,5S)-5-[[(9aR)-1,3,4,5,7,8…

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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) 1.04 5.89 -79.56 3 4 2 34 269.433 4 ↓
Hi High (pH 8-9.5) 1.04 4.31 -36.05 2 4 1 32 268.425 4 ↓
Lo Low (pH 4.5-6) 1.04 7.84 -177.9 4 4 3 35 270.441 4 ↓

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

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