UCSF

ZINC04899686

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 11th, 2006 12 Yes

Popular Name: L-OCTAHYDROINDOLE-2-CARBOXYLIC ACID L-OCTAHYDROINDOLE-2-CARBOXYLIC ACID

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CAS Numbers: 145513-93-5 , 186194-75-2 , 80875-98-5 , [80828-13-3] , [N/A]

Download: MOL2 SDF SMILES Flexibase

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) 0.68 3.78 -35.92 2 3 0 57 169.224 1 ↓
Hi High (pH 8-9.5) 0.02 7.58 -27.81 1 2 1 16 329.186 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.09e+01 g/l DrugBank-experimental

Activity (Go SEA)

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