UCSF

ZINC12349443

Substance Information

In ZINC since Heavy atoms Benign functionality
May 8th, 2008 16 No

CAS Numbers: 614-47-1 , 94-41-7

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) 3.81 9.22 -7.86 0 1 0 17 208.26 3

Vendor Notes

Note Type Comments Provided By
BP [°C] 345 - 348 Acros Organics
Mp [°C] 53 - 58 Acros Organics
PUBCHEM_PATENT_ID EP0431930B1; EP1040876A1; US5266433 IBM Patent Data
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

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

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