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ZINC37865942

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2009 33 No

Popular Name: (4S,4aS,5S,5aR,6R,11aS,12aS)-4-(dimethylamino)-1,5,6,10,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4a, (4S,4aS,5S,5aR,6R,11aS,12aS)-4-(…

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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 -6.93 -21.11 8 11 0 202 460.439 1 ↓
Hi High (pH 8-9.5) -2.34 -5.94 -67.82 7 11 -1 205 459.431 1 ↓
Hi High (pH 8-9.5) -1.89 -5.72 -66.67 7 11 -1 205 459.431 1 ↓
Hi High (pH 8-9.5) -2.34 -2.42 -161.57 7 11 -1 209 459.431 1 ↓
Hi High (pH 8-9.5) -1.61 -1.61 -113.88 6 11 -2 208 458.423 2 ↓
Hi High (pH 8-9.5) -1.61 -0.64 -132.77 6 11 -2 212 458.423 2 ↓
Mid Mid (pH 6-8) -1.16 -1.54 -66.57 7 11 -1 209 459.431 2 ↓
Mid Mid (pH 6-8) -1.61 -2.71 -55.32 7 11 -1 205 459.431 2 ↓
Mid Mid (pH 6-8) -1.61 -2.73 -40.11 8 11 0 206 460.439 2 ↓
Mid Mid (pH 6-8) -1.16 -1.56 -116.21 6 11 -2 208 458.423 2 ↓
Mid Mid (pH 6-8) -2.34 -3.53 -74.04 8 11 0 206 460.439 1 ↓
Mid Mid (pH 6-8) -2.19 -0.36 -45.52 7 11 0 203 460.439 2 ↓
Mid Mid (pH 6-8) -2.19 0.3 -85.95 6 11 -1 206 459.431 2 ↓
Mid Mid (pH 6-8) -2.34 -4.64 -50.35 9 11 1 203 461.447 1 ↓

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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