UCSF

ZINC20443030

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2008 12 Yes

Popular Name: Isoquinolin-3-ylmethanamine Isoquinolin-3-ylmethanamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 132833-03-5 , 1628557-04-9 , N/A , [132833-03-5]

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) 1.69 2.93 -43.76 3 2 1 41 159.212 1 ↓
Hi High (pH 8-9.5) 1.69 2.53 -6.86 2 2 0 39 158.204 1 ↓
Hi High (pH 8-9.5) -1.89 11.37 -51.09 1 8 1 77 333.416 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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

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