UCSF

ZINC00330773

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 8 Yes

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 2.61 -1.21 -5.09 0 1 0 13 236.894 0
Lo Low (pH 4.5-6) 2.61 -1.1 -32.85 1 1 1 14 237.902 0

Vendor Notes

Note Type Comments Provided By
BP 117-119°/15 Torr Matrix Scientific
BP 249 TCI
Boiling_Point 249-250? Alfa-Aesar
Boiling_Point 249-250° Alfa-Aesar
MP 56-60° Matrix Scientific
Melting_Point 58-60? Alfa-Aesar
Melting_Point 58-60° Alfa-Aesar
MP 59 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
Warnings IRRITANT, IRRITANT-HARMFUL Matrix Scientific
Warnings Irritant/Irritant-Harmful Matrix Scientific

Activity (Go SEA)

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

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