UCSF

ZINC83411306

Substance Information

In ZINC since Heavy atoms Benign functionality
January 17th, 2013 0 No

CAS Numbers: 613-92-3 , [613-92-3]

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) 0.25 1.17 -6.78 3 3 0 59 136.154 1

Vendor Notes

Note Type Comments Provided By
Melting_Point 72-76? Alfa-Aesar
Melting_Point 72-76° Alfa-Aesar
melting_point 74 - 76 KeyOrganics
MP 74-78° Oakwood Chemical
MP 77° Oakwood Chemical

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

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