UCSF

ZINC52521535

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2010 23 Yes

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

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CAS Number: 866019-66-1

Other Names:

MFCD04125487

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) -0.54 2.04 -14.33 2 8 0 103 318.333 4 ↓
Mid Mid (pH 6-8) -0.54 2.83 -61.38 1 8 -1 106 317.325 4 ↓
Lo Low (pH 4.5-6) -0.54 5.06 -50.98 2 8 0 107 318.333 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 178 - 179 KeyOrganics

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Rings

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