UCSF

ZINC52521530

Draw Identity 99% 90% 80% 70%

Substance Information

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

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

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CAS Number: 866019-45-6

Other Names:

MFCD04125468

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) 0.80 1.91 -58.3 1 7 -1 89 345.375 5 ↓
Mid Mid (pH 6-8) 0.80 1.11 -13.17 2 7 0 86 346.383 5 ↓
Mid Mid (pH 6-8) 0.80 4.13 -50.65 2 7 0 90 346.383 5 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 197 - 199 KeyOrganics

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Rings

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

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