UCSF

ZINC90661063

Substance Information

In ZINC since Heavy atoms Benign functionality
May 20th, 2013 14 No

CAS Number: 13676-54-5

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) -0.85 -2.71 -14.2 2 6 0 100 192.13 1
Hi High (pH 8-9.5) -0.39 -5.38 -36.76 1 6 -1 103 191.122 1
Hi High (pH 8-9.5) -0.39 -5.3 -44.02 1 6 -1 103 191.122 1

Vendor Notes

Note Type Comments Provided By
Melting_Point 156-158? Alfa-Aesar
Melting_Point 156-158° Alfa-Aesar

Activity (Go SEA)

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

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