UCSF

ZINC39115672

Substance Information

In ZINC since Heavy atoms Benign functionality
February 5th, 2010 11 Yes

CAS Number: 13135-69-8

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) -0.32 1.34 -33.12 2 4 1 51 160.193 2
Hi High (pH 8-9.5) -0.32 -0.9 -6.67 1 4 0 50 159.185 2

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5093328 IBM Patent Data

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

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