UCSF

ZINC36533657

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2009 13 Yes

Popular Name: 1-(Isoquinolin-1-yl)ethanone 1-(Isoquinolin-1-yl)ethanone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 58022-21-2 , [58022-21-2]

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) 2.19 5.57 -7.19 0 2 0 30 171.199 1 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0435235A1; EP0435235B1; US5116985 IBM Patent Data

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Rings

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