UCSF

ZINC17057804

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 12th, 2008 31 No

Popular Name: (4E,5S)-4-[hydroxy-(4-methoxy-3-methyl-phenyl)methylene]-5-(2-pyridyl)-1-(3-pyridylmethyl)pyrrolidin (4E,5S)-4-[hydroxy-(4-methoxy-3-…

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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) 1.80 7.9 -61.32 0 7 -1 95 414.441 6 ↓
Mid Mid (pH 6-8) 1.22 7.9 -17.32 0 7 0 89 415.449 6 ↓
Mid Mid (pH 6-8) 2.25 7.14 -19.26 1 7 0 93 415.449 5 ↓
Lo Low (pH 4.5-6) 1.22 8.18 -46.55 1 7 1 91 416.457 6 ↓
Lo Low (pH 4.5-6) 1.22 8.14 -52.3 1 7 1 91 416.457 6 ↓
Lo Low (pH 4.5-6) 1.22 8.42 -98.94 2 7 2 92 417.465 6 ↓
Lo Low (pH 4.5-6) 2.25 7.42 -44.45 2 7 1 94 416.457 5 ↓
Lo Low (pH 4.5-6) 2.25 7.38 -52.59 2 7 1 94 416.457 5 ↓
Lo Low (pH 4.5-6) 2.25 7.66 -95.23 3 7 2 95 417.465 5 ↓

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