UCSF

ZINC21986265

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 21 Yes

CAS Numbers: 136777-48-5 , 77-48-5

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) 1.06 5.66 -12.59 4 7 0 102 286.339 4
Lo Low (pH 4.5-6) 1.06 5.91 -32.7 5 7 1 103 287.347 4

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

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