UCSF

ZINC52521533

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2010 25 Yes

Popular Name: 2-{[4-(2,3-dimethylphenyl)piperazino]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one 2-{[4-(2,3-dimethylphenyl)pipera…

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CAS Number: 866019-59-2

Other Names:

MFCD04125480

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) 1.54 3.67 -10.54 2 6 0 77 344.411 4 ↓
Hi High (pH 8-9.5) 1.54 4.46 -57.65 1 6 -1 80 343.403 4 ↓
Mid Mid (pH 6-8) 1.54 6.71 -47.46 2 6 0 81 344.411 4 ↓
Mid Mid (pH 6-8) 1.54 3.67 -39.2 3 6 1 78 345.419 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 190 - 192 KeyOrganics

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Rings

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

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