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ZINC38140525

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 4th, 2010 33 No

Popular Name: (2S,4S,4aS,5S,5aR,6S,11aS,12aR)-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-1,3,11,12-tetraox (2S,4S,4aS,5S,5aR,6S,11aS,12aR)-…

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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) -2.34 -7.13 -23.61 8 11 0 202 460.439 1 ↓
Hi High (pH 8-9.5) -2.34 -6.14 -71.28 7 11 -1 205 459.431 1 ↓
Hi High (pH 8-9.5) -2.34 -2.76 -154.93 7 11 -1 209 459.431 1 ↓
Hi High (pH 8-9.5) -1.89 -5.83 -77.46 7 11 -1 205 459.431 1 ↓
Hi High (pH 8-9.5) -1.61 -1.21 -144.14 6 11 -2 212 458.423 2 ↓
Hi High (pH 8-9.5) -1.61 -1.91 -234.57 5 11 -3 210 457.415 2 ↓
Mid Mid (pH 6-8) -1.61 -2.9 -137.15 6 11 -2 208 458.423 2 ↓
Mid Mid (pH 6-8) -1.61 -2.68 -102.28 7 11 -1 209 459.431 2 ↓
Mid Mid (pH 6-8) -2.34 -4.87 -51.52 9 11 1 203 461.447 1 ↓
Mid Mid (pH 6-8) -1.61 -3.98 -55.31 7 11 -1 205 459.431 2 ↓
Mid Mid (pH 6-8) -2.34 -3.65 -88.78 8 11 0 206 460.439 1 ↓
Mid Mid (pH 6-8) -1.16 -2.85 -120.84 6 11 -2 208 458.423 2 ↓
Mid Mid (pH 6-8) -1.61 -3.3 -44.33 8 11 0 206 460.439 2 ↓
Mid Mid (pH 6-8) -1.16 -2.39 -75.29 7 11 -1 209 459.431 2 ↓
Mid Mid (pH 6-8) -2.19 -0.92 -89.59 6 11 -1 206 459.431 2 ↓
Mid Mid (pH 6-8) -2.19 -1.57 -46.26 7 11 0 203 460.439 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0017908A1; EP0023332A2; EP0025912A1; EP0032286A2; EP0041764A1; EP0046004A1; EP0069281A1; EP0118894A2; EP0154276A2; EP0154276B1; EP0191640A2; EP0191640B2; EP0202081A2; EP0202081B1; EP0212599A2; EP0212599B1; EP0212603A2; EP0212603B1; EP0214847A2; EP021484 IBM Patent Data

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