UCSF

ZINC00332651

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2005 11 Yes

Popular Name: isoquinolin-1(2H)-one isoquinolin-1(2H)-one

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1196-57-2 , 1849-54-3 , 489453-23-8 , 491-30-5 , [489453-23-8]

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) 1.50 3.74 -10.33 1 2 0 33 145.161 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 211 - 214 Enamine Building Blocks
MP 211...214 Enamine Building Blocks
MP 212-215° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% Matrix Scientific
Patent Database Links EP1314734; EP1731520 ChEBI
UniProt Database Links IORA_BREDI; IORB_BREDI; Q2OA_COMTE; Q2OB_COMTE; Q2OG_COMTE ChEBI
Warnings IRRITANT Matrix Scientific

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

No pre-computed analogs available. Try a structural similarity search.