UCSF

ZINC21986714

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 17 Yes

Popular Name: (2S,5R)-1-benzyl-2-isopropyl-5-methyl-piperazine (2S,5R)-1-benzyl-2-isopropyl-5-m…

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Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) 2.83 6.43 -38.56 2 2 1 20 233.379 3 ↓
Hi High (pH 8-9.5) 2.83 5.13 -1.93 1 2 0 15 232.371 3 ↓
Mid Mid (pH 6-8) 2.83 6.96 -29.13 2 2 1 16 233.379 3 ↓
Mid Mid (pH 6-8) 2.83 8.27 -112.56 3 2 2 21 234.387 3 ↓

Activity (Go SEA)

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