UCSF

ZINC62940412

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 21 Yes

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

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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) 0.92 7.99 -32.07 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.92 8 -31.69 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.92 6.45 -1.91 2 3 0 32 287.451 4 ↓
Hi High (pH 8-9.5) 0.92 6.87 -41.2 3 3 1 34 288.459 4 ↓
Mid Mid (pH 6-8) 0.92 8.42 -99.74 4 3 2 35 289.467 4 ↓
Mid Mid (pH 6-8) 0.92 9.57 -107.6 4 3 2 35 289.467 4 ↓

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

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