UCSF

ZINC17057806

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Substance Information

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

Popular Name: (4E,5R)-4-[hydroxy-(4-methoxy-3-methyl-phenyl)methylene]-5-(2-pyridyl)-1-(3-pyridylmethyl)pyrrolidin (4E,5R)-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 7.6 -66.12 0 7 -1 95 414.441 6 ↓
Mid Mid (pH 6-8) 1.22 8.31 -12.57 0 7 0 89 415.449 6 ↓
Mid Mid (pH 6-8) 2.25 8.03 -14.05 1 7 0 93 415.449 5 ↓
Lo Low (pH 4.5-6) 1.22 8.59 -45.7 1 7 1 91 416.457 6 ↓
Lo Low (pH 4.5-6) 1.22 9.03 -45.68 1 7 1 91 416.457 6 ↓
Lo Low (pH 4.5-6) 1.22 9.31 -102.31 2 7 2 92 417.465 6 ↓
Lo Low (pH 4.5-6) 2.25 8.31 -47.46 2 7 1 94 416.457 5 ↓
Lo Low (pH 4.5-6) 2.25 8.74 -43.49 2 7 1 94 416.457 5 ↓
Lo Low (pH 4.5-6) 2.25 9.02 -98.86 3 7 2 95 417.465 5 ↓

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