UCSF

ZINC33754355

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 17th, 2009 14 No

Popular Name: 2-Hydroxymethylenebenzosuber-1-one; 5H-Benzocyclohepten-5-one, 6,7,8,9-tetrahydro-6-(hydroxymethylene)-; 6,7,8,9-Tetrahydro-6-(hydroxymethylene)-5H-benzocyclohepten-5-one; BRN 2049683; LS-33911 2-Hydroxymethylenebenzosuber-1-o…

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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) 1.72 6.81 -52.04 0 2 -1 40 187.218 0 ↓
Mid Mid (pH 6-8) 2.43 6.82 -15.48 0 2 0 34 188.226 1 ↓
Lo Low (pH 4.5-6) 3.46 4.59 -8.43 1 2 0 37 188.226 1 ↓

Activity (Go SEA)

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